oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C34H35N3O4 — CID 159869674

About oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 159869674) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 159869674
• Molecular Formula: C34H35N3O4
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.26
• IUPAC Name: oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1)c1ccccc1)OC1CCOCC1
• InChI: InChI=1S/C34H35N3O4/c38-33(32(27-10-5-2-6-11-27)36-34(39)41-29-17-20-40-21-18-29)37-19-7-12-31(37)30-22-28(23-35-30)26-15-13-25(14-16-26)24-8-3-1-4-9-24/h1-6,8-11,13-16,23,29,31-32H,7,12,17-22H2,(H,36,39)/t31-,32-/m0/s1
• InChIKey: NSEHSNMNPUCJIO-ACHIHNKUSA-N
• XLogP: 6.18
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 159869674) is oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is O=C(N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1)c1ccccc1)OC1CCOCC1.

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

The InChIKey is NSEHSNMNPUCJIO-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H35N3O4/c38-33(32(27-10-5-2-6-11-27)36-34(39)41-29-17-20-40-21-18-29)37-19-7-12-31(37)30-22-28(23-35-30)26-15-13-25(14-16-26)24-8-3-1-4-9-24/h1-6,8-11,13-16,23,29,31-32H,7,12,17-22H2,(H,36,39)/t31-,32-/m0/s1.

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

oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 549.67 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 159869674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).