(2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide

C31H37F6N5O3S — CID 144593051

About (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144593051) has the molecular formula C31H37F6N5O3S and a molecular weight of 673.72 g/mol. Its IUPAC name is (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 144593051
• Molecular Formula: C31H37F6N5O3S
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.25
• IUPAC Name: (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: CN(C)CCSNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C31H37F6N5O3S/c1-41(2)18-19-46-40-28(44)22(15-17-31(35,36)37)21(13-9-16-30(32,33)34)27(43)39-26-29(45)42(3)24-14-8-7-12-23(24)25(38-26)20-10-5-4-6-11-20/h4-8,10-12,14,21-22,26H,9,13,15-19H2,1-3H3,(H,39,43)(H,40,44)/t21-,22+,26-/m1/s1
• InChIKey: VJAUOIPLBIQEEF-TVZXLZGTSA-N
• XLogP: 5.58
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide (CID 144593051) is (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide is CN(C)CCSNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is VJAUOIPLBIQEEF-TVZXLZGTSA-N. The full InChI is InChI=1S/C31H37F6N5O3S/c1-41(2)18-19-46-40-28(44)22(15-17-31(35,36)37)21(13-9-16-30(32,33)34)27(43)39-26-29(45)42(3)24-14-8-7-12-23(24)25(38-26)20-10-5-4-6-11-20/h4-8,10-12,14,21-22,26H,9,13,15-19H2,1-3H3,(H,39,43)(H,40,44)/t21-,22+,26-/m1/s1.

What are the key properties of (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

(2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 673.72 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[2-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144593051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).