3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C27H32N4O7S — CID 69181415

About 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 69181415) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 69181415
• Molecular Formula: C27H32N4O7S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC(CC(C)C)C(=O)N[C@H]2CCCN(S(=O)(=O)C3=NC=CCC3=O)CC2=O)oc2ccccc12
• InChI: InChI=1S/C27H32N4O7S/c1-16(2)14-20(30-26(35)24-17(3)18-8-4-5-11-23(18)38-24)25(34)29-19-9-7-13-31(15-22(19)33)39(36,37)27-21(32)10-6-12-28-27/h4-6,8,11-12,16,19-20H,7,9-10,13-15H2,1-3H3,(H,29,34)(H,30,35)/t19-,20?/m0/s1
• InChIKey: SASPLZUPXXGDIN-XJDOXCRVSA-N
• XLogP: 2.25
• TPSA: 155.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 69181415) is 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(CC(C)C)C(=O)N[C@H]2CCCN(S(=O)(=O)C3=NC=CCC3=O)CC2=O)oc2ccccc12.

What is the InChIKey of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SASPLZUPXXGDIN-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-16(2)14-20(30-26(35)24-17(3)18-8-4-5-11-23(18)38-24)25(34)29-19-9-7-13-31(15-22(19)33)39(36,37)27-21(32)10-6-12-28-27/h4-6,8,11-12,16,19-20H,7,9-10,13-15H2,1-3H3,(H,29,34)(H,30,35)/t19-,20?/m0/s1.

What are the key properties of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69181415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).