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

C29H34N4O6S — CID 125103379

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125103379) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125103379
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H34N4O6S/c1-4-22(2)30-29(35)23(3)31(19-18-24-12-7-5-8-13-24)28(34)21-32(25-14-11-15-26(20-25)33(36)37)40(38,39)27-16-9-6-10-17-27/h5-17,20,22-23H,4,18-19,21H2,1-3H3,(H,30,35)/t22-,23-/m0/s1
• InChIKey: WZNHFEARZJGXHP-GOTSBHOMSA-N
• XLogP: 4.16
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide (CID 125103379) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)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]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is WZNHFEARZJGXHP-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-4-22(2)30-29(35)23(3)31(19-18-24-12-7-5-8-13-24)28(34)21-32(25-14-11-15-26(20-25)33(36)37)40(38,39)27-16-9-6-10-17-27/h5-17,20,22-23H,4,18-19,21H2,1-3H3,(H,30,35)/t22-,23-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 566.68 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125103379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).