N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide

C29H36N6O6S — CID 161438738

About N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide

N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 161438738) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 161438738
• Molecular Formula: C29H36N6O6S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide
• SMILES: CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)Nc2cncs2)NC(=O)c2cncn2C)c1=O
• InChI: InChI=1S/C29H36N6O6S/c1-4-19(5-2)8-9-21(36)16-35-12-6-7-20(29(35)41)13-25(38)22(32-27(39)23-14-30-17-34(23)3)10-11-24(37)28(40)33-26-15-31-18-42-26/h6-7,12,14-15,17-19,22H,4-5,8-11,13,16H2,1-3H3,(H,32,39)(H,33,40)/t22-/m0/s1
• InChIKey: VYZJNZJLSAEPJP-QFIPXVFZSA-N
• XLogP: 2.72
• TPSA: 162.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide (CID 161438738) is N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide is CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)Nc2cncs2)NC(=O)c2cncn2C)c1=O.

What is the InChIKey of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is VYZJNZJLSAEPJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-4-19(5-2)8-9-21(36)16-35-12-6-7-20(29(35)41)13-25(38)22(32-27(39)23-14-30-17-34(23)3)10-11-24(37)28(40)33-26-15-31-18-42-26/h6-7,12,14-15,17-19,22H,4-5,8-11,13,16H2,1-3H3,(H,32,39)(H,33,40)/t22-/m0/s1.

What are the key properties of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide?

N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 2.72, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 161438738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).