(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]proline Formula: C43H68N12O14 MolecularWeight: 977.07202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C43H68N12O14/c1-21(2)16-26(44)36(62)49-23(5)35(61)52-28(18-33(59)60)37(63)48-19-32(58)50-30(20-56)39(65)54-34(22(3)4)40(66)51-27(8-6-14-47-43(45)46)38(64)53-29(17-24-10-12-25(57)13-11-24)41(67)55-15-7-9-31(55)42(68)69/h10-13,21-23,26-31,34,56-57H,6-9,14-20,44H2,1-5H3,(H,48,63)(H,49,62)(H,50,58)(H,51,66)(H,52,61)(H,53,64)(H,54,65)(H,59,60)(H,68,69)(H4,45,46,47)/t23-,26-,27-,28-,29-,30-,31-,34-/m0/s1