2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C28H28N2O5 — CID 54137617

IUPAC2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1c2ccc(C(=O)OCc3ccccc3)cc2CN(CCc2ccccc2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C28H28N2O5/c1-29-24-13-12-22(28(34)35-19-21-10-6-3-7-11-21)16-23(24)18-30(27(33)25(29)17-26(31)32)15-14-20-8-4-2-5-9-20/h2-13,16,25H,14-15,17-19H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyNYUZPZNJLOJZNH-RUZDIDTESA-N
MW472.54 g/mol
LogP3.91
Rot. Bonds8

About 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 54137617) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID54137617
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1c2ccc(C(=O)OCc3ccccc3)cc2CN(CCc2ccccc2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C28H28N2O5/c1-29-24-13-12-22(28(34)35-19-21-10-6-3-7-11-21)16-23(24)18-30(27(33)25(29)17-26(31)32)15-14-20-8-4-2-5-9-20/h2-13,16,25H,14-15,17-19H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyNYUZPZNJLOJZNH-RUZDIDTESA-N
XLogP3.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 54137617) is 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is CN1c2ccc(C(=O)OCc3ccccc3)cc2CN(CCc2ccccc2)C(=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is NYUZPZNJLOJZNH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N2O5/c1-29-24-13-12-22(28(34)35-19-21-10-6-3-7-11-21)16-23(24)18-30(27(33)25(29)17-26(31)32)15-14-20-8-4-2-5-9-20/h2-13,16,25H,14-15,17-19H2,1H3,(H,31,32)/t25-/m1/s1.
What are the key properties of 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 54137617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).