(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H35F2N3O4S — CID 125105420

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125105420) has the molecular formula C30H35F2N3O4S and a molecular weight of 571.69 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125105420
• Molecular Formula: C30H35F2N3O4S
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.23
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H35F2N3O4S/c1-5-22(3)33-30(37)28(17-23-12-7-6-8-13-23)34(19-24-14-10-9-11-21(24)2)29(36)20-35(40(4,38)39)25-15-16-26(31)27(32)18-25/h6-16,18,22,28H,5,17,19-20H2,1-4H3,(H,33,37)/t22-,28+/m1/s1
• InChIKey: KOEOGERGNVOJHE-DFHRPNOPSA-N
• XLogP: 4.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125105420) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is KOEOGERGNVOJHE-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H35F2N3O4S/c1-5-22(3)33-30(37)28(17-23-12-7-6-8-13-23)34(19-24-14-10-9-11-21(24)2)29(36)20-35(40(4,38)39)25-15-16-26(31)27(32)18-25/h6-16,18,22,28H,5,17,19-20H2,1-4H3,(H,33,37)/t22-,28+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 571.69 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125105420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).