(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid

C88H107N9O13S2 — CID 46901726

About (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 46901726) has the molecular formula C88H107N9O13S2 and a molecular weight of 1563.01 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid
• PubChem CID: 46901726
• Molecular Formula: C88H107N9O13S2
• Molecular Weight: 1563.01 g/mol
• Exact Mass: 1561.74
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(C)(C)SCc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C88H107N9O13S2/c1-13-14-39-68(81(104)97-50-29-41-72(97)78(101)96-75(80(103)93-71(82(105)106)53-60-54-89-67-40-28-27-38-66(60)67)87(10,11)112-88(61-32-21-16-22-33-61,62-34-23-17-24-35-62)63-36-25-18-26-37-63)92-76(99)69(51-57-30-19-15-20-31-57)91-73(98)55-90-79(102)74(86(8,9)111-56-59-44-46-64(108-12)47-45-59)95-77(100)70(94-83(107)110-85(5,6)7)52-58-42-48-65(49-43-58)109-84(2,3)4/h15-28,30-38,40,42-49,54,68-72,74-75,89H,13-14,29,39,41,50-53,55-56H2,1-12H3,(H,90,102)(H,91,98)(H,92,99)(H,93,103)(H,94,107)(H,95,100)(H,96,101)(H,105,106)/t68-,69-,70-,71-,72-,74-,75+/m0/s1
• InChIKey: RHYMAJDXNQMRSU-XVZUCDOTSA-N
• XLogP: 12.30
• TPSA: 304.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1563.01
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid (CID 46901726) is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(C)(C)SCc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid?

The InChIKey is RHYMAJDXNQMRSU-XVZUCDOTSA-N. The full InChI is InChI=1S/C88H107N9O13S2/c1-13-14-39-68(81(104)97-50-29-41-72(97)78(101)96-75(80(103)93-71(82(105)106)53-60-54-89-67-40-28-27-38-66(60)67)87(10,11)112-88(61-32-21-16-22-33-61,62-34-23-17-24-35-62)63-36-25-18-26-37-63)92-76(99)69(51-57-30-19-15-20-31-57)91-73(98)55-90-79(102)74(86(8,9)111-56-59-44-46-64(108-12)47-45-59)95-77(100)70(94-83(107)110-85(5,6)7)52-58-42-48-65(49-43-58)109-84(2,3)4/h15-28,30-38,40,42-49,54,68-72,74-75,89H,13-14,29,39,41,50-53,55-56H2,1-12H3,(H,90,102)(H,91,98)(H,92,99)(H,93,103)(H,94,107)(H,95,100)(H,96,101)(H,105,106)/t68-,69-,70-,71-,72-,74-,75+/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 1563.01 g/mol, XLogP of 12.30, 36 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-tritylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 46901726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).