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

C31H39N3O6S — CID 125093030

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

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 125093030) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
• PubChem CID: 125093030
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H39N3O6S/c1-7-23(3)32-31(36)24(4)33(20-25-10-14-27(39-5)15-11-25)30(35)21-34(26-12-8-22(2)9-13-26)41(37,38)29-18-16-28(40-6)17-19-29/h8-19,23-24H,7,20-21H2,1-6H3,(H,32,36)/t23-,24+/m1/s1
• InChIKey: NXAGFIRYDASYIF-RPWUZVMVSA-N
• XLogP: 4.54
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 125093030) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is NXAGFIRYDASYIF-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-7-23(3)32-31(36)24(4)33(20-25-10-14-27(39-5)15-11-25)30(35)21-34(26-12-8-22(2)9-13-26)41(37,38)29-18-16-28(40-6)17-19-29/h8-19,23-24H,7,20-21H2,1-6H3,(H,32,36)/t23-,24+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide has a molecular weight of 581.74 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125093030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).