(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C26H36N4O7S — CID 100500367

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100500367) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100500367
• Molecular Formula: C26H36N4O7S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.23
• IUPAC Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C26H36N4O7S/c1-7-23(26(32)27-15-18(2)3)28(16-20-9-8-10-22(13-20)37-5)25(31)17-29(38(6,35)36)24-14-21(30(33)34)12-11-19(24)4/h8-14,18,23H,7,15-17H2,1-6H3,(H,27,32)/t23-/m0/s1
• InChIKey: BJHCLUZPBLZVGR-QHCPKHFHSA-N
• XLogP: 3.26
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	3.26
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-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 100500367) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is BJHCLUZPBLZVGR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-7-23(26(32)27-15-18(2)3)28(16-20-9-8-10-22(13-20)37-5)25(31)17-29(38(6,35)36)24-14-21(30(33)34)12-11-19(24)4/h8-14,18,23H,7,15-17H2,1-6H3,(H,27,32)/t23-/m0/s1.

What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 548.66 g/mol, XLogP of 3.26, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100500367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).