(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C36H41N3O6S — CID 100607028

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 100607028) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
• PubChem CID: 100607028
• Molecular Formula: C36H41N3O6S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.27
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H41N3O6S/c1-6-27(3)37-36(41)28(4)38(24-29-11-10-14-33(23-29)44-5)35(40)25-39(46(42,43)34-21-15-26(2)16-22-34)30-17-19-32(20-18-30)45-31-12-8-7-9-13-31/h7-23,27-28H,6,24-25H2,1-5H3,(H,37,41)/t27-,28+/m0/s1
• InChIKey: XBLYTBMOWFMNCY-WUFINQPMSA-N
• XLogP: 6.32
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 100607028) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?

The InChIKey is XBLYTBMOWFMNCY-WUFINQPMSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-6-27(3)37-36(41)28(4)38(24-29-11-10-14-33(23-29)44-5)35(40)25-39(46(42,43)34-21-15-26(2)16-22-34)30-17-19-32(20-18-30)45-31-12-8-7-9-13-31/h7-23,27-28H,6,24-25H2,1-5H3,(H,37,41)/t27-,28+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 643.81 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100607028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).