(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H38ClN3O5S — CID 100696736

About (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100696736) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 100696736
• Molecular Formula: C27H38ClN3O5S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.22
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H38ClN3O5S/c1-6-20(3)29-27(33)25(7-2)30(19-21-12-8-9-15-24(21)28)26(32)16-11-17-31(37(5,34)35)22-13-10-14-23(18-22)36-4/h8-10,12-15,18,20,25H,6-7,11,16-17,19H2,1-5H3,(H,29,33)/t20-,25+/m0/s1
• InChIKey: MSVZHOVKQGYAEQ-NBGIEHNGSA-N
• XLogP: 4.62
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100696736) is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is MSVZHOVKQGYAEQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-6-20(3)29-27(33)25(7-2)30(19-21-12-8-9-15-24(21)28)26(32)16-11-17-31(37(5,34)35)22-13-10-14-23(18-22)36-4/h8-10,12-15,18,20,25H,6-7,11,16-17,19H2,1-5H3,(H,29,33)/t20-,25+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100696736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).