methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

C28H33N3O3 — CID 147633047

About methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 147633047) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• PubChem CID: 147633047
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C28H33N3O3/c1-19(2)16-25(30-28(33)34-3)27(32)31-15-7-10-26(31)24-17-23(18-29-24)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,18-19,25-26H,7,10,15-17H2,1-3H3,(H,30,33)/t25-,26-/m0/s1
• InChIKey: GGBZEJDADFWAOA-UIOOFZCWSA-N
• XLogP: 5.30
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 147633047) is methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is COC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The InChIKey is GGBZEJDADFWAOA-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(2)16-25(30-28(33)34-3)27(32)31-15-7-10-26(31)24-17-23(18-29-24)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,18-19,25-26H,7,10,15-17H2,1-3H3,(H,30,33)/t25-,26-/m0/s1.

What are the key properties of methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 147633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).