(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid

C82H101N11O17S3 — CID 126759739

About (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid (PubChem CID 126759739) has the molecular formula C82H101N11O17S3 and a molecular weight of 1608.97 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid
• PubChem CID: 126759739
• Molecular Formula: C82H101N11O17S3
• Molecular Weight: 1608.97 g/mol
• Exact Mass: 1607.65
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccc(CNC(=O)CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C82H101N11O17S3/c1-49(94)68-76(104)90-66(75(103)93-69(50(2)95)77(105)106)48-113-112-47-65(74(102)87-62(42-52-35-37-58(96)38-36-52)71(99)88-64(44-54-46-84-60-29-19-18-28-59(54)60)73(101)86-61(70(98)92-68)30-20-21-40-83-78(107)109-80(3,4)5)89-72(100)63(91-79(108)110-81(6,7)8)43-51-31-33-53(34-32-51)45-85-67(97)39-41-111-82(55-22-12-9-13-23-55,56-24-14-10-15-25-56)57-26-16-11-17-27-57/h9-19,22-29,31-38,46,49-50,61-66,68-69,84,94-96H,20-21,30,39-45,47-48H2,1-8H3,(H,83,107)(H,85,97)(H,86,101)(H,87,102)(H,88,99)(H,89,100)(H,90,104)(H,91,108)(H,92,98)(H,93,103)(H,105,106)/t49-,50-,61+,62+,63-,64-,65+,66+,68+,69+/m1/s1
• InChIKey: ALSDGBRPLPJXPN-UYIIWIPJSA-N
• XLogP: 6.86
• TPSA: 423.24 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.97
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid (CID 126759739) is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccc(CNC(=O)CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The InChIKey is ALSDGBRPLPJXPN-UYIIWIPJSA-N. The full InChI is InChI=1S/C82H101N11O17S3/c1-49(94)68-76(104)90-66(75(103)93-69(50(2)95)77(105)106)48-113-112-47-65(74(102)87-62(42-52-35-37-58(96)38-36-52)71(99)88-64(44-54-46-84-60-29-19-18-28-59(54)60)73(101)86-61(70(98)92-68)30-20-21-40-83-78(107)109-80(3,4)5)89-72(100)63(91-79(108)110-81(6,7)8)43-51-31-33-53(34-32-51)45-85-67(97)39-41-111-82(55-22-12-9-13-23-55,56-24-14-10-15-25-56)57-26-16-11-17-27-57/h9-19,22-29,31-38,46,49-50,61-66,68-69,84,94-96H,20-21,30,39-45,47-48H2,1-8H3,(H,83,107)(H,85,97)(H,86,101)(H,87,102)(H,88,99)(H,89,100)(H,90,104)(H,91,108)(H,92,98)(H,93,103)(H,105,106)/t49-,50-,61+,62+,63-,64-,65+,66+,68+,69+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid has a molecular weight of 1608.97 g/mol, XLogP of 6.86, 28 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(3-tritylsulfanylpropanoylamino)methyl]phenyl]propanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 126759739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).