(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C38H40N6O2S — CID 70605084

IUPAC(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccccc1Cn1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccc(C(C)C)cc3)[C@H]2SC1(C)C
InChIInChI=1S/C38H40N6O2S/c1-25(2)26-20-22-30(23-21-26)38(28-15-8-6-9-16-28,29-17-10-7-11-18-29)39-32-35(45)44-33(37(3,4)47-36(32)44)34-40-41-42-43(34)24-27-14-12-13-19-31(27)46-5/h6-23,25,32-33,36,39H,24H2,1-5H3/t32?,33?,36-/m1/s1
InChIKeyVYBKXJPUGCHCFN-PZOBLSMFSA-N
MW644.85 g/mol
LogP6.54
Rot. Bonds10

About (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605084) has the molecular formula C38H40N6O2S and a molecular weight of 644.85 g/mol. Its IUPAC name is (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70605084
Molecular FormulaC38H40N6O2S
Molecular Weight644.85 g/mol
Exact Mass644.29
IUPAC Name(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccccc1Cn1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccc(C(C)C)cc3)[C@H]2SC1(C)C
InChIInChI=1S/C38H40N6O2S/c1-25(2)26-20-22-30(23-21-26)38(28-15-8-6-9-16-28,29-17-10-7-11-18-29)39-32-35(45)44-33(37(3,4)47-36(32)44)34-40-41-42-43(34)24-27-14-12-13-19-31(27)46-5/h6-23,25,32-33,36,39H,24H2,1-5H3/t32?,33?,36-/m1/s1
InChIKeyVYBKXJPUGCHCFN-PZOBLSMFSA-N
XLogP6.54
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605206
N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 54396969
N-[(5R)-3,3-dimethyl-2-[1-[(3-methylphenyl)methyl]tetrazol-5-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]benzamide
CID 70604954
(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154086742
(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
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 54516724
(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
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
1-[1-(4-tert-butylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 60541279
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-2-phenylacetamide
CID 70604260
3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole
CID 55183467
2-[2-(1-aminoethyl)phenyl]-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605252

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605084) is (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COc1ccccc1Cn1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccc(C(C)C)cc3)[C@H]2SC1(C)C.
What is the InChIKey of (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is VYBKXJPUGCHCFN-PZOBLSMFSA-N. The full InChI is InChI=1S/C38H40N6O2S/c1-25(2)26-20-22-30(23-21-26)38(28-15-8-6-9-16-28,29-17-10-7-11-18-29)39-32-35(45)44-33(37(3,4)47-36(32)44)34-40-41-42-43(34)24-27-14-12-13-19-31(27)46-5/h6-23,25,32-33,36,39H,24H2,1-5H3/t32?,33?,36-/m1/s1.
What are the key properties of (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 644.85 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).