(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C29H38Cl3N3O5S — CID 100579899

About (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100579899) has the molecular formula C29H38Cl3N3O5S and a molecular weight of 647.07 g/mol. Its IUPAC name is (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100579899
• Molecular Formula: C29H38Cl3N3O5S
• Molecular Weight: 647.07 g/mol
• Exact Mass: 645.16
• IUPAC Name: (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H38Cl3N3O5S/c1-4-26(29(37)33-21-9-6-5-7-10-21)34(19-20-12-14-23(30)24(31)17-20)28(36)11-8-16-35(41(3,38)39)22-13-15-27(40-2)25(32)18-22/h12-15,17-18,21,26H,4-11,16,19H2,1-3H3,(H,33,37)/t26-/m0/s1
• InChIKey: QPVWGTTUBMZNOZ-SANMLTNESA-N
• XLogP: 6.46
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100579899) is (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is QPVWGTTUBMZNOZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H38Cl3N3O5S/c1-4-26(29(37)33-21-9-6-5-7-10-21)34(19-20-12-14-23(30)24(31)17-20)28(36)11-8-16-35(41(3,38)39)22-13-15-27(40-2)25(32)18-22/h12-15,17-18,21,26H,4-11,16,19H2,1-3H3,(H,33,37)/t26-/m0/s1.

What are the key properties of (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 647.07 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100579899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).