(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-valeric acid Formula: C46H81N11O14S MolecularWeight: 1044.26564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C46H81N11O14S/c1-23(2)19-30(41(65)55-33(22-72)42(66)56-37(26(7)58)44(68)51-29(14-16-36(60)61)40(64)54-32(46(70)71)21-25(5)6)52-39(63)28(13-15-35(49)59)50-43(67)34-12-10-18-57(34)45(69)31(20-24(3)4)53-38(62)27(48)11-8-9-17-47/h23-34,37,58,72H,8-22,47-48H2,1-7H3,(H2,49,59)(H,50,67)(H,51,68)(H,52,63)(H,53,62)(H,54,64)(H,55,65)(H,56,66)(H,60,61)(H,70,71)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,37+/m1/s1