(2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C35H41N5O7 — CID 166455798

About (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

(2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455798) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455798
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CCc1c(C(=O)N[C@@H](CCC(=O)C(=O)NC2CCCCC2)C(=O)Nc2cccn(CC(=O)NC34CC(C3)C4)c2=O)oc2ccccc12
• InChI: InChI=1S/C35H41N5O7/c1-2-23-24-11-6-7-13-28(24)47-30(23)33(45)37-25(14-15-27(41)32(44)36-22-9-4-3-5-10-22)31(43)38-26-12-8-16-40(34(26)46)20-29(42)39-35-17-21(18-35)19-35/h6-8,11-13,16,21-22,25H,2-5,9-10,14-15,17-20H2,1H3,(H,36,44)(H,37,45)(H,38,43)(H,39,42)/t21?,25-,35?/m0/s1
• InChIKey: SZDXBTPJBJRSLS-TXWSIENYSA-N
• XLogP: 3.36
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455798) is (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CCc1c(C(=O)N[C@@H](CCC(=O)C(=O)NC2CCCCC2)C(=O)Nc2cccn(CC(=O)NC34CC(C3)C4)c2=O)oc2ccccc12.

What is the InChIKey of (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is SZDXBTPJBJRSLS-TXWSIENYSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-2-23-24-11-6-7-13-28(24)47-30(23)33(45)37-25(14-15-27(41)32(44)36-22-9-4-3-5-10-22)31(43)38-26-12-8-16-40(34(26)46)20-29(42)39-35-17-21(18-35)19-35/h6-8,11-13,16,21-22,25H,2-5,9-10,14-15,17-20H2,1H3,(H,36,44)(H,37,45)(H,38,43)(H,39,42)/t21?,25-,35?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

(2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 643.74 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).