(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]proline Formula: C56H80N14O20S2 MolecularWeight: 1333.4462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C56H80N14O20S2/c1-28(45(79)65-36(17-20-44(77)78)54(88)70-22-6-10-41(70)55(89)90)61-52(86)39(26-91)69-53(87)40(27-92)68-49(83)35(16-19-43(75)76)64-50(84)38(24-30-11-13-31(72)14-12-30)67-51(85)37(23-29-7-3-2-4-8-29)66-47(81)33(9-5-21-60-56(58)59)63-48(82)34(15-18-42(73)74)62-46(80)32(57)25-71/h2-4,7-8,11-14,28,32-41,71-72,91-92H,5-6,9-10,15-27,57H2,1H3,(H,61,86)(H,62,80)(H,63,82)(H,64,84)(H,65,79)(H,66,81)(H,67,85)(H,68,83)(H,69,87)(H,73,74)(H,75,76)(H,77,78)(H,89,90)(H4,58,59,60)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1