N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C30H36N4O6S — CID 90919269

About N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 90919269) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 90919269
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)CC1=O
• InChI: InChI=1S/C30H36N4O6S/c1-20(2)16-25(32-30(37)28-17-22-9-5-6-12-27(22)40-28)29(36)31-24-11-7-14-33(19-26(24)35)41(38,39)34-15-13-21-8-3-4-10-23(21)18-34/h3-6,8-10,12,17,20,24-25H,7,11,13-16,18-19H2,1-2H3,(H,31,36)(H,32,37)/t24-,25-/m0/s1
• InChIKey: XUISWXHQMOEXFS-DQEYMECFSA-N
• XLogP: 3.03
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 90919269) is N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)CC1=O.

What is the InChIKey of N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is XUISWXHQMOEXFS-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-20(2)16-25(32-30(37)28-17-22-9-5-6-12-27(22)40-28)29(36)31-24-11-7-14-33(19-26(24)35)41(38,39)34-15-13-21-8-3-4-10-23(21)18-34/h3-6,8-10,12,17,20,24-25H,7,11,13-16,18-19H2,1-2H3,(H,31,36)(H,32,37)/t24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 580.71 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90919269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).