benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H33N3O6S2 — CID 10099314

IUPACbenzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NS(=O)(=O)NC3CCCCC3)[C@H]2S1=O
InChIInChI=1S/C27H33N3O6S2/c1-27(2)23(26(32)36-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-24(31)21(25(30)37(27)33)29-38(34,35)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20-23,25,28-29H,5,10-11,16-17H2,1-2H3/t21-,23+,25-,37?/m1/s1
InChIKeyNQXQNIAPZJMTOB-LDBUBUIASA-N
MW559.71 g/mol
LogP2.52
Rot. Bonds8

About benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10099314) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10099314
Molecular FormulaC27H33N3O6S2
Molecular Weight559.71 g/mol
Exact Mass559.18
IUPAC Namebenzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NS(=O)(=O)NC3CCCCC3)[C@H]2S1=O
InChIInChI=1S/C27H33N3O6S2/c1-27(2)23(26(32)36-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-24(31)21(25(30)37(27)33)29-38(34,35)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20-23,25,28-29H,5,10-11,16-17H2,1-2H3/t21-,23+,25-,37?/m1/s1
InChIKeyNQXQNIAPZJMTOB-LDBUBUIASA-N
XLogP2.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11775581
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22794439
(2R,4S,5S,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11897795
methyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(phenoxysulfanylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88813333
benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635248
benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22789309
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl cyclohexanecarboxylate
CID 11254888
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10099314) is benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NS(=O)(=O)NC3CCCCC3)[C@H]2S1=O.
What is the InChIKey of benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NQXQNIAPZJMTOB-LDBUBUIASA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-27(2)23(26(32)36-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-24(31)21(25(30)37(27)33)29-38(34,35)28-20-16-10-5-11-17-20/h3-4,6-9,12-15,20-23,25,28-29H,5,10-11,16-17H2,1-2H3/t21-,23+,25-,37?/m1/s1.
What are the key properties of benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6R)-6-(cyclohexylsulfamoylamino)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10099314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).