N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide

C24H28N6O5S2 — CID 59045815

About N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide (PubChem CID 59045815) has the molecular formula C24H28N6O5S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide
• PubChem CID: 59045815
• Molecular Formula: C24H28N6O5S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2nccs2)CC1=O
• InChI: InChI=1S/C24H28N6O5S2/c1-15(2)12-19(29-23(33)20-13-26-16-6-3-4-7-17(16)27-20)22(32)28-18-8-5-10-30(14-21(18)31)37(34,35)24-25-9-11-36-24/h3-4,6-7,9,11,13,15,18-19H,5,8,10,12,14H2,1-2H3,(H,28,32)(H,29,33)/t18-,19-/m0/s1
• InChIKey: UJZMKJFRAZQOTL-OALUTQOASA-N
• XLogP: 1.77
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide (CID 59045815) is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide is CC(C)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2nccs2)CC1=O.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide?

The InChIKey is UJZMKJFRAZQOTL-OALUTQOASA-N. The full InChI is InChI=1S/C24H28N6O5S2/c1-15(2)12-19(29-23(33)20-13-26-16-6-3-4-7-17(16)27-20)22(32)28-18-8-5-10-30(14-21(18)31)37(34,35)24-25-9-11-36-24/h3-4,6-7,9,11,13,15,18-19H,5,8,10,12,14H2,1-2H3,(H,28,32)(H,29,33)/t18-,19-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 59045815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).