(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C35H35N3O2S — CID 70474416

IUPAC(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1N2C(=O)C(N(c3ccccc3)C(c3ccccc3)c3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C35H35N3O2S/c1-35(2)31(33(40)36(3)24-25-16-8-4-9-17-25)38-32(39)30(34(38)41-35)37(28-22-14-7-15-23-28)29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29-31,34H,24H2,1-3H3/t30?,31?,34-/m1/s1
InChIKeyUABMNVNKQLYGDA-QYCBXUJASA-N
MW561.75 g/mol
LogP6.37
Rot. Bonds8

About (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 70474416) has the molecular formula C35H35N3O2S and a molecular weight of 561.75 g/mol. Its IUPAC name is (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID70474416
Molecular FormulaC35H35N3O2S
Molecular Weight561.75 g/mol
Exact Mass561.24
IUPAC Name(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1N2C(=O)C(N(c3ccccc3)C(c3ccccc3)c3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C35H35N3O2S/c1-35(2)31(33(40)36(3)24-25-16-8-4-9-17-25)38-32(39)30(34(38)41-35)37(28-22-14-7-15-23-28)29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29-31,34H,24H2,1-3H3/t30?,31?,34-/m1/s1
InChIKeyUABMNVNKQLYGDA-QYCBXUJASA-N
XLogP6.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170456020
(5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605713
(2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519268
(5R)-2-[1-[(4-ethoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(N-[(3-methylphenyl)-phenylmethyl]anilino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604838
disodium;(2S,5R,6S)-3,3-dimethyl-6-[(1-oxido-2-phenyl-2-sulfoethylidene)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102060532
N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 101108706
benzyl (2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518900
(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide
CID 46914370
disodium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]imino]-3-oxido-2-phenylpropanoate
CID 102090407
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 70474416) is (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CN(Cc1ccccc1)C(=O)C1N2C(=O)C(N(c3ccccc3)C(c3ccccc3)c3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is UABMNVNKQLYGDA-QYCBXUJASA-N. The full InChI is InChI=1S/C35H35N3O2S/c1-35(2)31(33(40)36(3)24-25-16-8-4-9-17-25)38-32(39)30(34(38)41-35)37(28-22-14-7-15-23-28)29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29-31,34H,24H2,1-3H3/t30?,31?,34-/m1/s1.
What are the key properties of (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 70474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).