2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid CAS Name: 2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]prolyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]acetic acid Formula: C56H84N20O11S MolecularWeight: 1245.45856

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)N

InChI

InChI=1S/C56H84N20O11S/c1-31(45(79)72-39(18-9-23-66-56(62)63)52(86)75-24-10-19-42(75)50(84)68-29-44(77)78)69-51(85)43-20-11-25-76(43)53(87)41(26-32-12-3-2-4-13-32)74-48(82)38(17-8-22-65-55(60)61)71-49(83)40(27-33-28-67-36-15-6-5-14-34(33)36)73-47(81)37(16-7-21-64-54(58)59)70-46(80)35(57)30-88/h2-6,12-15,28,31,35,37-43,67,88H,7-11,16-27,29-30,57H2,1H3,(H,68,84)(H,69,85)(H,70,80)(H,71,83)(H,72,79)(H,73,81)(H,74,82)(H,77,78)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t31-,35-,37-,38-,39-,40-,41-,42-,43-/m0/s1