methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C28H28N4O4S — CID 10962348

About methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10962348) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 10962348
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H28N4O4S/c1-36-28(35)31-25(24(19-9-4-2-5-10-19)20-11-6-3-7-12-20)27(34)32-16-8-13-23(32)26(33)30-18-22-15-14-21(17-29)37-22/h2-7,9-12,14-15,23-25H,8,13,16,18H2,1H3,(H,30,33)(H,31,35)/t23-,25+/m0/s1
• InChIKey: AFNSTOCGJFQPJY-UKILVPOCSA-N
• XLogP: 3.78
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10962348) is methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is AFNSTOCGJFQPJY-UKILVPOCSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-36-28(35)31-25(24(19-9-4-2-5-10-19)20-11-6-3-7-12-20)27(34)32-16-8-13-23(32)26(33)30-18-22-15-14-21(17-29)37-22/h2-7,9-12,14-15,23-25H,8,13,16,18H2,1H3,(H,30,33)(H,31,35)/t23-,25+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 516.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10962348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).