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

C42H45N3O5S — CID 125108984

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

(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125108984) has the molecular formula C42H45N3O5S and a molecular weight of 703.91 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125108984
• Molecular Formula: C42H45N3O5S
• Molecular Weight: 703.91 g/mol
• Exact Mass: 703.31
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C42H45N3O5S/c1-31-16-20-34(21-17-31)29-44(39(41(47)43-42(3,4)5)28-33-12-8-6-9-13-33)40(46)30-45(51(48,49)38-26-18-32(2)19-27-38)35-22-24-37(25-23-35)50-36-14-10-7-11-15-36/h6-27,39H,28-30H2,1-5H3,(H,43,47)/t39-/m1/s1
• InChIKey: QGAXNQONEPHCQB-LDLOPFEMSA-N
• XLogP: 7.85
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.91
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 125108984) is (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

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

The InChIKey is QGAXNQONEPHCQB-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H45N3O5S/c1-31-16-20-34(21-17-31)29-44(39(41(47)43-42(3,4)5)28-33-12-8-6-9-13-33)40(46)30-45(51(48,49)38-26-18-32(2)19-27-38)35-22-24-37(25-23-35)50-36-14-10-7-11-15-36/h6-27,39H,28-30H2,1-5H3,(H,43,47)/t39-/m1/s1.

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

(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 703.91 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).