(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

C37H38N6O2S — CID 70604838

IUPAC(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
SMILESCCOc1ccc(Cn2nnnc2C2N3C(=O)C(N(c4ccccc4)C(c4ccccc4)c4cccc(C)c4)[C@H]3SC2(C)C)cc1
InChIInChI=1S/C37H38N6O2S/c1-5-45-30-21-19-26(20-22-30)24-41-34(38-39-40-41)33-37(3,4)46-36-32(35(44)43(33)36)42(29-17-10-7-11-18-29)31(27-14-8-6-9-15-27)28-16-12-13-25(2)23-28/h6-23,31-33,36H,5,24H2,1-4H3/t31?,32?,33?,36-/m1/s1
InChIKeyDKIYTZIAHFJBPF-HXMKHPRFSA-N
MW630.82 g/mol
LogP6.83
Rot. Bonds10

About (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

(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 (PubChem CID 70604838) has the molecular formula C37H38N6O2S and a molecular weight of 630.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70604838
Molecular FormulaC37H38N6O2S
Molecular Weight630.82 g/mol
Exact Mass630.28
IUPAC Name(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
SMILESCCOc1ccc(Cn2nnnc2C2N3C(=O)C(N(c4ccccc4)C(c4ccccc4)c4cccc(C)c4)[C@H]3SC2(C)C)cc1
InChIInChI=1S/C37H38N6O2S/c1-5-45-30-21-19-26(20-22-30)24-41-34(38-39-40-41)33-37(3,4)46-36-32(35(44)43(33)36)42(29-17-10-7-11-18-29)31(27-14-8-6-9-15-27)28-16-12-13-25(2)23-28/h6-23,31-33,36H,5,24H2,1-4H3/t31?,32?,33?,36-/m1/s1
InChIKeyDKIYTZIAHFJBPF-HXMKHPRFSA-N
XLogP6.83
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Cn2nnnc2C2N3C(=O)C(N(c4ccccc4)C(c4ccccc4)c4cccc(C)c4)[C@H]3SC2(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is DKIYTZIAHFJBPF-HXMKHPRFSA-N. The full InChI is InChI=1S/C37H38N6O2S/c1-5-45-30-21-19-26(20-22-30)24-41-34(38-39-40-41)33-37(3,4)46-36-32(35(44)43(33)36)42(29-17-10-7-11-18-29)31(27-14-8-6-9-15-27)28-16-12-13-25(2)23-28/h6-23,31-33,36H,5,24H2,1-4H3/t31?,32?,33?,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.82 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70604838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).