3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

C26H25N3O3 — CID 90856438

IUPAC3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
SMILESC[C@@H](C(=O)C1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-17(23(30)19-13-7-4-8-14-19)24(31)26(27)25(32)29(2)21-16-10-9-15-20(21)22(28-26)18-11-5-3-6-12-18/h3-17,23,30H,27H2,1-2H3/t17-,23+,26?/m1/s1
InChIKeyPFMZHRFNZPEVCK-DQFOWEANSA-N
MW427.50 g/mol
LogP3.09
Rot. Bonds5

About 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (PubChem CID 90856438) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
PubChem CID90856438
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
SMILESC[C@@H](C(=O)C1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-17(23(30)19-13-7-4-8-14-19)24(31)26(27)25(32)29(2)21-16-10-9-15-20(21)22(28-26)18-11-5-3-6-12-18/h3-17,23,30H,27H2,1-2H3/t17-,23+,26?/m1/s1
InChIKeyPFMZHRFNZPEVCK-DQFOWEANSA-N
XLogP3.09
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (CID 90856438) is 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is C[C@@H](C(=O)C1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccccc1.
What is the InChIKey of 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The InChIKey is PFMZHRFNZPEVCK-DQFOWEANSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17(23(30)19-13-7-4-8-14-19)24(31)26(27)25(32)29(2)21-16-10-9-15-20(21)22(28-26)18-11-5-3-6-12-18/h3-17,23,30H,27H2,1-2H3/t17-,23+,26?/m1/s1.
What are the key properties of 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one has a molecular weight of 427.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90856438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).