(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C43H41N3O4 — CID 58315973

About (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58315973) has the molecular formula C43H41N3O4 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 58315973
• Molecular Formula: C43H41N3O4
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.31
• IUPAC Name: (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)ccc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C43H41N3O4/c47-40(38-13-7-23-45(38)41(48)27-30-9-3-1-4-10-30)26-32-15-16-36-29-35(18-17-34(36)25-32)33-19-21-37(22-20-33)44-43(50)39-14-8-24-46(39)42(49)28-31-11-5-2-6-12-31/h1-6,9-12,15-22,25,29,38-39H,7-8,13-14,23-24,26-28H2,(H,44,50)/t38-,39-/m0/s1
• InChIKey: XEMXSDZQRHZPOX-YDAXCOIMSA-N
• XLogP: 7.02
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58315973) is (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)ccc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1.

What is the InChIKey of (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is XEMXSDZQRHZPOX-YDAXCOIMSA-N. The full InChI is InChI=1S/C43H41N3O4/c47-40(38-13-7-23-45(38)41(48)27-30-9-3-1-4-10-30)26-32-15-16-36-29-35(18-17-34(36)25-32)33-19-21-37(22-20-33)44-43(50)39-14-8-24-46(39)42(49)28-31-11-5-2-6-12-31/h1-6,9-12,15-22,25,29,38-39H,7-8,13-14,23-24,26-28H2,(H,44,50)/t38-,39-/m0/s1.

What are the key properties of (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 663.82 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58315973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).