3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide

C26H28ClN5O4S — CID 169181132

IUPAC3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2cn(C)cn2)C1=O
InChIInChI=1S/C26H28ClN5O4S/c1-4-17(2)24-26(34)32(13-12-22(33)30-37(35,36)23-15-31(3)16-28-23)21-11-10-19(27)14-20(21)25(29-24)18-8-6-5-7-9-18/h5-11,14-17,24H,4,12-13H2,1-3H3,(H,30,33)/t17-,24-/m0/s1
InChIKeyUSMREJDLUMXPKT-XDHUDOTRSA-N
MW542.06 g/mol
LogP3.57
Rot. Bonds8

About 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide

3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide (PubChem CID 169181132) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide.

Molecular Properties

Compound Name3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
PubChem CID169181132
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2cn(C)cn2)C1=O
InChIInChI=1S/C26H28ClN5O4S/c1-4-17(2)24-26(34)32(13-12-22(33)30-37(35,36)23-15-31(3)16-28-23)21-11-10-19(27)14-20(21)25(29-24)18-8-6-5-7-9-18/h5-11,14-17,24H,4,12-13H2,1-3H3,(H,30,33)/t17-,24-/m0/s1
InChIKeyUSMREJDLUMXPKT-XDHUDOTRSA-N
XLogP3.57
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide?
The IUPAC name of 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide (CID 169181132) is 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide.
What is the SMILES notation for 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide?
The canonical SMILES for 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide is CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2cn(C)cn2)C1=O.
What is the InChIKey of 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide?
The InChIKey is USMREJDLUMXPKT-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-4-17(2)24-26(34)32(13-12-22(33)30-37(35,36)23-15-31(3)16-28-23)21-11-10-19(27)14-20(21)25(29-24)18-8-6-5-7-9-18/h5-11,14-17,24H,4,12-13H2,1-3H3,(H,30,33)/t17-,24-/m0/s1.
What are the key properties of 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide?
3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide has a molecular weight of 542.06 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide is sourced from PubChem (CID 169181132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).