(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C27H28N2O7 — CID 11785180

IUPAC(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1
InChIInChI=1S/C27H28N2O7/c1-29-23-15-18(33-2)10-11-22(23)27(28-16-24(29)30,17-8-6-5-7-9-17)25(26(31)32)36-21-13-19(34-3)12-20(14-21)35-4/h5-15,25,28H,16H2,1-4H3,(H,31,32)/t25-,27+/m1/s1
InChIKeyQTZAGXZFDQCJKV-VPUSJEBWSA-N
MW492.53 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11785180) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11785180
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1
InChIInChI=1S/C27H28N2O7/c1-29-23-15-18(33-2)10-11-22(23)27(28-16-24(29)30,17-8-6-5-7-9-17)25(26(31)32)36-21-13-19(34-3)12-20(14-21)35-4/h5-15,25,28H,16H2,1-4H3,(H,31,32)/t25-,27+/m1/s1
InChIKeyQTZAGXZFDQCJKV-VPUSJEBWSA-N
XLogP3.05
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid 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 (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11785180) is (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1.
What is the InChIKey of (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is QTZAGXZFDQCJKV-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-29-23-15-18(33-2)10-11-22(23)27(28-16-24(29)30,17-8-6-5-7-9-17)25(26(31)32)36-21-13-19(34-3)12-20(14-21)35-4/h5-15,25,28H,16H2,1-4H3,(H,31,32)/t25-,27+/m1/s1.
What are the key properties of (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 492.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethoxyphenoxy)-2-[(5S)-8-methoxy-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11785180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).