N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C28H31F6N5O3S — CID 123548980

About N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide

N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123548980) has the molecular formula C28H31F6N5O3S and a molecular weight of 631.64 g/mol. Its IUPAC name is N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 123548980
• Molecular Formula: C28H31F6N5O3S
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.21
• IUPAC Name: N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• SMILES: CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)NSCCN)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H31F6N5O3S/c1-39-21-10-6-5-9-20(21)22(17-7-3-2-4-8-17)36-23(26(39)42)37-24(40)18(11-13-27(29,30)31)19(12-14-28(32,33)34)25(41)38-43-16-15-35/h2-10,18-19,23H,11-16,35H2,1H3,(H,37,40)(H,38,41)
• InChIKey: KSTRAUWPWYGKRF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
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 N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 123548980) is N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide is CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)NSCCN)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is KSTRAUWPWYGKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O3S/c1-39-21-10-6-5-9-20(21)22(17-7-3-2-4-8-17)36-23(26(39)42)37-24(40)18(11-13-27(29,30)31)19(12-14-28(32,33)34)25(41)38-43-16-15-35/h2-10,18-19,23H,11-16,35H2,1H3,(H,37,40)(H,38,41).

What are the key properties of N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 631.64 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123548980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).