tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C57H63N7O8 — CID 87173302

About tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 87173302) has the molecular formula C57H63N7O8 and a molecular weight of 974.17 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 87173302
• Molecular Formula: C57H63N7O8
• Molecular Weight: 974.17 g/mol
• Exact Mass: 973.47
• IUPAC Name: tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: Cc1cccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc23)c1
• InChI: InChI=1S/C57H63N7O8/c1-35-17-14-22-39(33-35)46-42-34-41(59-51(66)44-23-15-31-62(44)52(67)48(36-18-10-8-11-19-36)61-54(69)72-57(5,6)7)29-30-43(42)60-47(46)37-25-27-40(28-26-37)58-50(65)45-24-16-32-63(45)53(68)49(38-20-12-9-13-21-38)64(55(70)71)56(2,3)4/h8-14,17-22,25-30,33-34,44-45,48-49,60H,15-16,23-24,31-32H2,1-7H3,(H,58,65)(H,59,66)(H,61,69)(H,70,71)/t44-,45-,48+,49+/m0/s1
• InChIKey: YKDRPZCYLALIKM-PHSYWDIOSA-N
• XLogP: 10.46
• TPSA: 193.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.17
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 87173302) is tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is Cc1cccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc23)c1.

What is the InChIKey of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is YKDRPZCYLALIKM-PHSYWDIOSA-N. The full InChI is InChI=1S/C57H63N7O8/c1-35-17-14-22-39(33-35)46-42-34-41(59-51(66)44-23-15-31-62(44)52(67)48(36-18-10-8-11-19-36)61-54(69)72-57(5,6)7)29-30-43(42)60-47(46)37-25-27-40(28-26-37)58-50(65)45-24-16-32-63(45)53(68)49(38-20-12-9-13-21-38)64(55(70)71)56(2,3)4/h8-14,17-22,25-30,33-34,44-45,48-49,60H,15-16,23-24,31-32H2,1-7H3,(H,58,65)(H,59,66)(H,61,69)(H,70,71)/t44-,45-,48+,49+/m0/s1.

What are the key properties of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 974.17 g/mol, XLogP of 10.46, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 87173302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).