(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

C24H30F3N3O2 — CID 142996821

IUPAC(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
SMILESCc1ccccc1C[C@@H]1C(O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H30F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22,24,29,32H,7-9,11-12,28H2,1-2H3/t15-,18-,22-,24?/m1/s1
InChIKeyPLTCRXGUAWJJGG-LEPJLXIVSA-N
MW449.52 g/mol
LogP2.81
Rot. Bonds6

About (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

(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 (PubChem CID 142996821) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142996821
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name(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
SMILESCc1ccccc1C[C@@H]1C(O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H30F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22,24,29,32H,7-9,11-12,28H2,1-2H3/t15-,18-,22-,24?/m1/s1
InChIKeyPLTCRXGUAWJJGG-LEPJLXIVSA-N
XLogP2.81
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-propyl-1,4-diazepan-2-one
CID 70338023
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
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one
CID 10254446
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 10004149
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
CID 168720932
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
1-[(3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482545
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1C[C@@H]1C(O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (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?
The InChIKey is PLTCRXGUAWJJGG-LEPJLXIVSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-14-5-3-4-6-16(14)11-22-24(32)29-15(2)7-8-30(22)23(31)12-18(28)9-17-10-20(26)21(27)13-19(17)25/h3-6,10,13,15,18,22,24,29,32H,7-9,11-12,28H2,1-2H3/t15-,18-,22-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142996821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).