N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide

C24H30N4O6S — CID 142098207

About N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide

N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (PubChem CID 142098207) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
• PubChem CID: 142098207
• Molecular Formula: C24H30N4O6S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
• SMILES: CC1=CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C24H30N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-10,12-13,17-18H,11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t17-,18-/m0/s1
• InChIKey: HZJXHMUELHJWNT-ROUUACIJSA-N
• XLogP: 2.26
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (CID 142098207) is N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide is CC1=CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.

What is the InChIKey of N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?

The InChIKey is HZJXHMUELHJWNT-ROUUACIJSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-10,12-13,17-18H,11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t17-,18-/m0/s1.

What are the key properties of N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?

N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4,4-dimethyl-1-[[(4S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonyl-4,5-dihydro-2H-azepin-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 142098207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).