(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C29H34N4O7S — CID 125105639

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125105639) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125105639
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H34N4O7S/c1-5-21(2)30-29(35)22(3)31(19-23-14-16-26(40-4)17-15-23)28(34)20-32(24-10-9-11-25(18-24)33(36)37)41(38,39)27-12-7-6-8-13-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,30,35)/t21-,22-/m0/s1
• InChIKey: YWKBXUIZIKLESA-VXKWHMMOSA-N
• XLogP: 4.13
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125105639) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is YWKBXUIZIKLESA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-5-21(2)30-29(35)22(3)31(19-23-14-16-26(40-4)17-15-23)28(34)20-32(24-10-9-11-25(18-24)33(36)37)41(38,39)27-12-7-6-8-13-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,30,35)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 582.68 g/mol, XLogP of 4.13, 13 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)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125105639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).