N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C42H45N3O6S — CID 133198147

About N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133198147) has the molecular formula C42H45N3O6S and a molecular weight of 719.90 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133198147
• Molecular Formula: C42H45N3O6S
• Molecular Weight: 719.90 g/mol
• Exact Mass: 719.30
• IUPAC Name: N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C42H45N3O6S/c1-31-19-25-38(26-20-31)52(48,49)45(34-21-23-36(24-22-34)51-35-16-10-7-11-17-35)30-40(46)44(29-33-15-12-18-37(27-33)50-5)39(41(47)43-42(2,3)4)28-32-13-8-6-9-14-32/h6-27,39H,28-30H2,1-5H3,(H,43,47)
• InChIKey: LHWNPIHYCKVFTQ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.90
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133198147) is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is LHWNPIHYCKVFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O6S/c1-31-19-25-38(26-20-31)52(48,49)45(34-21-23-36(24-22-34)51-35-16-10-7-11-17-35)30-40(46)44(29-33-15-12-18-37(27-33)50-5)39(41(47)43-42(2,3)4)28-32-13-8-6-9-14-32/h6-27,39H,28-30H2,1-5H3,(H,43,47).

What are the key properties of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 719.90 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133198147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).