(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C27H24N4O2 — CID 69447958

IUPAC(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@H](C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H24N4O2/c1-31-23-14-8-6-12-20(23)24(17-9-3-2-4-10-17)30-25(27(31)33)26(32)21(28)15-18-16-29-22-13-7-5-11-19(18)22/h2-14,16,21,25,29H,15,28H2,1H3/t21-,25-/m0/s1
InChIKeyOPDWDFGLWVJPPI-OFVILXPXSA-N
MW436.52 g/mol
LogP3.49
Rot. Bonds5

About (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69447958) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID69447958
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@H](C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H24N4O2/c1-31-23-14-8-6-12-20(23)24(17-9-3-2-4-10-17)30-25(27(31)33)26(32)21(28)15-18-16-29-22-13-7-5-11-19(18)22/h2-14,16,21,25,29H,15,28H2,1H3/t21-,25-/m0/s1
InChIKeyOPDWDFGLWVJPPI-OFVILXPXSA-N
XLogP3.49
TPSA91.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)acetamide
CID 15200522
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
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CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 69447958) is (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@H](C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OPDWDFGLWVJPPI-OFVILXPXSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-31-23-14-8-6-12-20(23)24(17-9-3-2-4-10-17)30-25(27(31)33)26(32)21(28)15-18-16-29-22-13-7-5-11-19(18)22/h2-14,16,21,25,29H,15,28H2,1H3/t21-,25-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 436.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69447958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).