1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone

C29H37N3O6 — CID 11763104

About 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone

1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone (PubChem CID 11763104) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone
• PubChem CID: 11763104
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone
• SMILES: O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
• InChI: InChI=1S/C29H37N3O6/c33-18-25(34)22-11-4-14-30(22)29(38)24-13-6-16-32(24)28(37)21-10-3-9-20(17-21)27(36)31-15-5-12-23(31)26(35)19-7-1-2-8-19/h3,9-10,17,19,22-24,33H,1-2,4-8,11-16,18H2/t22-,23-,24-/m0/s1
• InChIKey: HSAFMJCPYNPNLN-HJOGWXRNSA-N
• XLogP: 2.21
• TPSA: 115.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone (CID 11763104) is 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone is O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1.

What is the InChIKey of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The InChIKey is HSAFMJCPYNPNLN-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H37N3O6/c33-18-25(34)22-11-4-14-30(22)29(38)24-13-6-16-32(24)28(37)21-10-3-9-20(17-21)27(36)31-15-5-12-23(31)26(35)19-7-1-2-8-19/h3,9-10,17,19,22-24,33H,1-2,4-8,11-16,18H2/t22-,23-,24-/m0/s1.

What are the key properties of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone has a molecular weight of 523.63 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 11763104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).