(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C28H33FN4O4S — CID 58054254

IUPAC(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(S(=O)(=O)c1ccc(F)cc1)CC2)C(C)(C)C
InChIInChI=1S/C28H33FN4O4S/c1-28(2,3)22(27(35)30-4)18-24(34)25-23-14-15-32(38(36,37)21-12-10-20(29)11-13-21)16-17-33(23)26(31-25)19-8-6-5-7-9-19/h5-13,22H,14-18H2,1-4H3,(H,30,35)/t22-/m1/s1
InChIKeyNZCOGIIYLBXBRG-JOCHJYFZSA-N
MW540.66 g/mol
LogP3.92
Rot. Bonds7

About (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58054254) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58054254
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(S(=O)(=O)c1ccc(F)cc1)CC2)C(C)(C)C
InChIInChI=1S/C28H33FN4O4S/c1-28(2,3)22(27(35)30-4)18-24(34)25-23-14-15-32(38(36,37)21-12-10-20(29)11-13-21)16-17-33(23)26(31-25)19-8-6-5-7-9-19/h5-13,22H,14-18H2,1-4H3,(H,30,35)/t22-/m1/s1
InChIKeyNZCOGIIYLBXBRG-JOCHJYFZSA-N
XLogP3.92
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58054254) is (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CCN(S(=O)(=O)c1ccc(F)cc1)CC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is NZCOGIIYLBXBRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-28(2,3)22(27(35)30-4)18-24(34)25-23-14-15-32(38(36,37)21-12-10-20(29)11-13-21)16-17-33(23)26(31-25)19-8-6-5-7-9-19/h5-13,22H,14-18H2,1-4H3,(H,30,35)/t22-/m1/s1.
What are the key properties of (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 540.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[7-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58054254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).