N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

C33H42N4O7S — CID 90894732

About N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 90894732) has the molecular formula C33H42N4O7S and a molecular weight of 638.79 g/mol. Its IUPAC name is N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• PubChem CID: 90894732
• Molecular Formula: C33H42N4O7S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.28
• IUPAC Name: N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc2cc(OCCN3CCCC3)ccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)CC1=O
• InChI: InChI=1S/C33H42N4O7S/c1-23(2)19-28(32(39)34-27-11-8-16-37(22-29(27)38)45(41,42)26-9-4-3-5-10-26)35-33(40)31-21-24-20-25(12-13-30(24)44-31)43-18-17-36-14-6-7-15-36/h3-5,9-10,12-13,20-21,23,27-28H,6-8,11,14-19,22H2,1-2H3,(H,34,39)(H,35,40)/t27-,28?/m0/s1
• InChIKey: XFUVGPMFSDTWND-MBMZGMDYSA-N
• XLogP: 3.59
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (CID 90894732) is N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is CC(C)CC(NC(=O)c1cc2cc(OCCN3CCCC3)ccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)CC1=O.

What is the InChIKey of N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The InChIKey is XFUVGPMFSDTWND-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H42N4O7S/c1-23(2)19-28(32(39)34-27-11-8-16-37(22-29(27)38)45(41,42)26-9-4-3-5-10-26)35-33(40)31-21-24-20-25(12-13-30(24)44-31)43-18-17-36-14-6-7-15-36/h3-5,9-10,12-13,20-21,23,27-28H,6-8,11,14-19,22H2,1-2H3,(H,34,39)(H,35,40)/t27-,28?/m0/s1.

What are the key properties of N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 638.79 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90894732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).