(2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide

C61H79F2N11O5S — CID 161065139

About (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide

(2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide (PubChem CID 161065139) has the molecular formula C61H79F2N11O5S and a molecular weight of 1116.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide
• PubChem CID: 161065139
• Molecular Formula: C61H79F2N11O5S
• Molecular Weight: 1116.44 g/mol
• Exact Mass: 1115.60
• IUPAC Name: (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide
• SMILES: CCCC[C@H](N)C(=O)NC(CC(C)=O)c1ccc2c(c1)nc(-c1nccs1)n2CCN1CCCCC1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)C(C)O)ccc3n2Cc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C34H41F2N5O3.C27H38N6O2S/c1-5-15-40(16-6-2)26-11-8-24(9-12-26)33-38-30-19-25(29(17-21(3)42)39-34(44)32(37)22(4)43)10-14-31(30)41(33)20-23-7-13-27(35)28(36)18-23;1-3-4-8-21(28)26(35)31-22(17-19(2)34)20-9-10-24-23(18-20)30-25(27-29-11-16-36-27)33(24)15-14-32-12-6-5-7-13-32/h7-14,18-19,22,29,32,43H,5-6,15-17,20,37H2,1-4H3,(H,39,44);9-11,16,18,21-22H,3-8,12-15,17,28H2,1-2H3,(H,31,35)/t22?,29?,32-;21-,22?/m00/s1
• InChIKey: UDXRVRAZWDZPQU-RYARYILCSA-N
• XLogP: 9.80
• TPSA: 219.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.44
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide?

The IUPAC name of (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide (CID 161065139) is (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide.

What is the SMILES notation for (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide?

The canonical SMILES for (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide is CCCC[C@H](N)C(=O)NC(CC(C)=O)c1ccc2c(c1)nc(-c1nccs1)n2CCN1CCCCC1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NC(=O)[C@@H](N)C(C)O)ccc3n2Cc2ccc(F)c(F)c2)cc1.

What is the InChIKey of (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide?

The InChIKey is UDXRVRAZWDZPQU-RYARYILCSA-N. The full InChI is InChI=1S/C34H41F2N5O3.C27H38N6O2S/c1-5-15-40(16-6-2)26-11-8-24(9-12-26)33-38-30-19-25(29(17-21(3)42)39-34(44)32(37)22(4)43)10-14-31(30)41(33)20-23-7-13-27(35)28(36)18-23;1-3-4-8-21(28)26(35)31-22(17-19(2)34)20-9-10-24-23(18-20)30-25(27-29-11-16-36-27)33(24)15-14-32-12-6-5-7-13-32/h7-14,18-19,22,29,32,43H,5-6,15-17,20,37H2,1-4H3,(H,39,44);9-11,16,18,21-22H,3-8,12-15,17,28H2,1-2H3,(H,31,35)/t22?,29?,32-;21-,22?/m00/s1.

What are the key properties of (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide?

(2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide has a molecular weight of 1116.44 g/mol, XLogP of 9.80, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[1-[1-[(3,4-difluorophenyl)methyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-3-oxobutyl]-3-hydroxybutanamide;(2S)-2-amino-N-[3-oxo-1-[1-(2-piperidin-1-ylethyl)-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]butyl]hexanamide is sourced from PubChem (CID 161065139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).