(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-methyl-valeric acid Formula: C44H68N12O12S MolecularWeight: 989.14892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CC(CN3C(=O)C4CCCN4C(=O)C(CS)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C44H68N12O12S/c1-24(2)17-29(43(67)68)51-39(63)32-12-7-15-54(32)40(64)30(22-57)52-37(61)28(18-25-9-4-3-5-10-25)50-35(59)20-49-38(62)34-19-26(58)21-56(34)42(66)33-13-8-16-55(33)41(65)31(23-69)53-36(60)27(45)11-6-14-48-44(46)47/h3-5,9-10,24,26-34,57-58,69H,6-8,11-23,45H2,1-2H3,(H,49,62)(H,50,59)(H,51,63)(H,52,61)(H,53,60)(H,67,68)(H4,46,47,48)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1