(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C57H99N23O14S2 MolecularWeight: 1394.67166

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CS)N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CS)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C57H99N23O14S2/c58-20-6-4-14-34(75-51(90)40(29-81)78-52(91)42-19-11-25-80(42)53(92)38(18-10-24-69-57(65)66)77-45(84)33(60)30-95)46(85)70-27-43(82)72-36(17-9-23-68-56(63)64)48(87)76-37(15-5-7-21-59)49(88)74-35(16-8-22-67-55(61)62)47(86)71-28-44(83)73-39(26-32-12-2-1-3-13-32)50(89)79-41(31-96)54(93)94/h1-3,12-13,33-42,81,95-96H,4-11,14-31,58-60H2,(H,70,85)(H,71,86)(H,72,82)(H,73,83)(H,74,88)(H,75,90)(H,76,87)(H,77,84)(H,78,91)(H,79,89)(H,93,94)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1