(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C25H34N4O7S — CID 100647356

About (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100647356) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100647356
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H34N4O7S/c1-6-18(3)26-25(31)21(7-2)27(16-19-11-9-8-10-12-19)24(30)17-28(37(5,34)35)22-15-20(29(32)33)13-14-23(22)36-4/h8-15,18,21H,6-7,16-17H2,1-5H3,(H,26,31)/t18-,21-/m1/s1
• InChIKey: OUJSCQAYRKZVAM-WIYYLYMNSA-N
• XLogP: 3.09
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.09
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 (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100647356) is (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is OUJSCQAYRKZVAM-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-6-18(3)26-25(31)21(7-2)27(16-19-11-9-8-10-12-19)24(30)17-28(37(5,34)35)22-15-20(29(32)33)13-14-23(22)36-4/h8-15,18,21H,6-7,16-17H2,1-5H3,(H,26,31)/t18-,21-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 534.64 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100647356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).