(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-mercapto-propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propionic acid Formula: C50H68N10O13S2 MolecularWeight: 1081.26412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CS)N

InChI

InChI=1S/C50H68N10O13S2/c1-28(53-43(65)35(10-5-6-20-51)54-44(66)38(24-31-14-18-33(63)19-15-31)57-48(70)41-11-7-21-60(41)49(71)34(52)26-74)42(64)58-39(25-61)47(69)56-36(22-29-8-3-2-4-9-29)45(67)55-37(23-30-12-16-32(62)17-13-30)46(68)59-40(27-75)50(72)73/h2-4,8-9,12-19,28,34-41,61-63,74-75H,5-7,10-11,20-27,51-52H2,1H3,(H,53,65)(H,54,66)(H,55,67)(H,56,69)(H,57,70)(H,58,64)(H,59,68)(H,72,73)/t28-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1