2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

C23H25ClN2O4 — CID 169181208

IUPAC2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESC[C@@H](OC(C)(C)C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O4/c1-14(30-23(2,3)4)20-22(29)26(13-19(27)28)18-11-10-16(24)12-17(18)21(25-20)15-8-6-5-7-9-15/h5-12,14,20H,13H2,1-4H3,(H,27,28)/t14-,20+/m1/s1
InChIKeyHKJZOABIBQDKCJ-VLIAUNLRSA-N
MW428.92 g/mol
LogP4.18
Rot. Bonds5

About 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 169181208) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID169181208
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESC[C@@H](OC(C)(C)C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O4/c1-14(30-23(2,3)4)20-22(29)26(13-19(27)28)18-11-10-16(24)12-17(18)21(25-20)15-8-6-5-7-9-15/h5-12,14,20H,13H2,1-4H3,(H,27,28)/t14-,20+/m1/s1
InChIKeyHKJZOABIBQDKCJ-VLIAUNLRSA-N
XLogP4.18
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 169181208) is 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is C[C@@H](OC(C)(C)C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is HKJZOABIBQDKCJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(30-23(2,3)4)20-22(29)26(13-19(27)28)18-11-10-16(24)12-17(18)21(25-20)15-8-6-5-7-9-15/h5-12,14,20H,13H2,1-4H3,(H,27,28)/t14-,20+/m1/s1.
What are the key properties of 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 428.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 169181208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).