3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide

C23H31N5O7S — CID 70086928

About 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 70086928) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 70086928
• Molecular Formula: C23H31N5O7S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1noc(C)c1C(=O)NC(CC(C)C)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)C1=NC=CCC1=O
• InChI: InChI=1S/C23H31N5O7S/c1-13(2)11-16(26-21(31)20-14(3)27-35-15(20)4)23(32)28(17-7-5-9-24-12-19(17)30)36(33,34)22-18(29)8-6-10-25-22/h6,10,13,16-17,24H,5,7-9,11-12H2,1-4H3,(H,26,31)/t16?,17-/m0/s1
• InChIKey: WMKSQNYRUKUCJV-DJNXLDHESA-N
• XLogP: 0.80
• TPSA: 168.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide (CID 70086928) is 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC(CC(C)C)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)C1=NC=CCC1=O.

What is the InChIKey of 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is WMKSQNYRUKUCJV-DJNXLDHESA-N. The full InChI is InChI=1S/C23H31N5O7S/c1-13(2)11-16(26-21(31)20-14(3)27-35-15(20)4)23(32)28(17-7-5-9-24-12-19(17)30)36(33,34)22-18(29)8-6-10-25-22/h6,10,13,16-17,24H,5,7-9,11-12H2,1-4H3,(H,26,31)/t16?,17-/m0/s1.

What are the key properties of 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide?

3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 70086928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).