(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C30H36N4O6S — CID 125106096

About (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125106096) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125106096
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C30H36N4O6S/c1-5-23(3)31-30(36)28(18-24-12-8-6-9-13-24)32(20-25-14-10-7-11-15-25)29(35)21-33(41(4,39)40)27-19-26(34(37)38)17-16-22(27)2/h6-17,19,23,28H,5,18,20-21H2,1-4H3,(H,31,36)/t23-,28+/m1/s1
• InChIKey: LCRSRCLNIUBINN-LXFBAYGMSA-N
• XLogP: 4.22
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.22
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-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125106096) is (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is LCRSRCLNIUBINN-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-5-23(3)31-30(36)28(18-24-12-8-6-9-13-24)32(20-25-14-10-7-11-15-25)29(35)21-33(41(4,39)40)27-19-26(34(37)38)17-16-22(27)2/h6-17,19,23,28H,5,18,20-21H2,1-4H3,(H,31,36)/t23-,28+/m1/s1.

What are the key properties of (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 580.71 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125106096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).