(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C32H41N3O7S — CID 125092153

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125092153) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 125092153
• Molecular Formula: C32H41N3O7S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.27
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H41N3O7S/c1-7-23(3)33-32(37)28(8-2)34(21-24-14-16-25(40-4)17-15-24)31(36)22-35(43(38,39)27-12-10-9-11-13-27)29-20-26(41-5)18-19-30(29)42-6/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)/t23-,28-/m0/s1
• InChIKey: NDYFKYDWEGLEAT-FIPFOOKPSA-N
• XLogP: 4.63
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125092153) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is NDYFKYDWEGLEAT-FIPFOOKPSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-7-23(3)33-32(37)28(8-2)34(21-24-14-16-25(40-4)17-15-24)31(36)22-35(43(38,39)27-12-10-9-11-13-27)29-20-26(41-5)18-19-30(29)42-6/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)/t23-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 611.76 g/mol, XLogP of 4.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125092153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).