methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C56H60N6O8 — CID 159376481

About methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159376481) has the molecular formula C56H60N6O8 and a molecular weight of 945.13 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159376481
• Molecular Formula: C56H60N6O8
• Molecular Weight: 945.13 g/mol
• Exact Mass: 944.45
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(C)=O)c4ccccc4)cc3n(Cc3cccc(NC(=O)C(C)(C)C)c3)c2c1)c1ccccc1
• InChI: InChI=1S/C56H60N6O8/c1-35(63)57-50(39-16-8-6-9-17-39)52(66)60-27-13-21-44(60)48(64)32-36-23-25-42-43-26-24-37(31-47(43)62(46(42)30-36)34-38-15-12-20-41(29-38)58-54(68)56(2,3)4)33-49(65)45-22-14-28-61(45)53(67)51(59-55(69)70-5)40-18-10-7-11-19-40/h6-12,15-20,23-26,29-31,44-45,50-51H,13-14,21-22,27-28,32-34H2,1-5H3,(H,57,63)(H,58,68)(H,59,69)/t44-,45-,50+,51+/m0/s1
• InChIKey: XTMWSCUAMDSNNF-VPIUCEGUSA-N
• XLogP: 8.01
• TPSA: 176.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.13
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 159376481) is methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(C)=O)c4ccccc4)cc3n(Cc3cccc(NC(=O)C(C)(C)C)c3)c2c1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is XTMWSCUAMDSNNF-VPIUCEGUSA-N. The full InChI is InChI=1S/C56H60N6O8/c1-35(63)57-50(39-16-8-6-9-17-39)52(66)60-27-13-21-44(60)48(64)32-36-23-25-42-43-26-24-37(31-47(43)62(46(42)30-36)34-38-15-12-20-41(29-38)58-54(68)56(2,3)4)33-49(65)45-22-14-28-61(45)53(67)51(59-55(69)70-5)40-18-10-7-11-19-40/h6-12,15-20,23-26,29-31,44-45,50-51H,13-14,21-22,27-28,32-34H2,1-5H3,(H,57,63)(H,58,68)(H,59,69)/t44-,45-,50+,51+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 945.13 g/mol, XLogP of 8.01, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159376481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).