(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate

C24H27F3N3O2- — CID 143837046

IUPAC(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
SMILESCC(C)CC[C@H]1C([O-])=Nc2ccccc2CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F3N3O2/c1-14(2)7-8-22-24(32)29-21-6-4-3-5-15(21)13-30(22)23(31)11-17(28)9-16-10-19(26)20(27)12-18(16)25/h3-6,10,12,14,17,22H,7-9,11,13,28H2,1-2H3,(H,29,32)/p-1/t17-,22+/m1/s1
InChIKeyUPLMXFGRJLWHAE-VGSWGCGISA-M
MW446.49 g/mol
LogP3.60
Rot. Bonds7

About (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate

(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate (PubChem CID 143837046) has the molecular formula C24H27F3N3O2- and a molecular weight of 446.49 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate.

Molecular Properties

Compound Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
PubChem CID143837046
Molecular FormulaC24H27F3N3O2-
Molecular Weight446.49 g/mol
Exact Mass446.21
IUPAC Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
SMILESCC(C)CC[C@H]1C([O-])=Nc2ccccc2CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F3N3O2/c1-14(2)7-8-22-24(32)29-21-6-4-3-5-15(21)13-30(22)23(31)11-17(28)9-16-10-19(26)20(27)12-18(16)25/h3-6,10,12,14,17,22H,7-9,11,13,28H2,1-2H3,(H,29,32)/p-1/t17-,22+/m1/s1
InChIKeyUPLMXFGRJLWHAE-VGSWGCGISA-M
XLogP3.60
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methyl-3,5-dihydro-1,4-benzodiazepin-2-one
CID 68638387
(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837021
3-amino-1-(5-ethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76841115
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482670
(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 69029163
2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 67055194
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529
4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile
CID 24753187
(3R)-3-amino-1-[(2R,5R)-3-hydroxy-5-methyl-2-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 142996821

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate?
The IUPAC name of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate (CID 143837046) is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate.
What is the SMILES notation for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate?
The canonical SMILES for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate is CC(C)CC[C@H]1C([O-])=Nc2ccccc2CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate?
The InChIKey is UPLMXFGRJLWHAE-VGSWGCGISA-M. The full InChI is InChI=1S/C24H28F3N3O2/c1-14(2)7-8-22-24(32)29-21-6-4-3-5-15(21)13-30(22)23(31)11-17(28)9-16-10-19(26)20(27)12-18(16)25/h3-6,10,12,14,17,22H,7-9,11,13,28H2,1-2H3,(H,29,32)/p-1/t17-,22+/m1/s1.
What are the key properties of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate?
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate has a molecular weight of 446.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate is sourced from PubChem (CID 143837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).