(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide

C19H27F3N4O3 — CID 70086543

IUPAC(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
SMILESC[C@H](NC(=O)[C@@H](N)CCC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C19H27F3N4O3/c1-11(24-17(28)14(23)7-9-19(20,21)22)16(27)25-15-13-6-4-3-5-12(13)8-10-26(2)18(15)29/h4,6,11-12,14H,3,5,7-10,23H2,1-2H3,(H,24,28)(H,25,27)/t11-,12?,14-/m0/s1
InChIKeyCTAOOXOUTIGKDL-PSIKVXPXSA-N
MW416.44 g/mol
LogP1.36
Rot. Bonds6

About (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide

(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 70086543) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
PubChem CID70086543
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
SMILESC[C@H](NC(=O)[C@@H](N)CCC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C19H27F3N4O3/c1-11(24-17(28)14(23)7-9-19(20,21)22)16(27)25-15-13-6-4-3-5-12(13)8-10-26(2)18(15)29/h4,6,11-12,14H,3,5,7-10,23H2,1-2H3,(H,24,28)(H,25,27)/t11-,12?,14-/m0/s1
InChIKeyCTAOOXOUTIGKDL-PSIKVXPXSA-N
XLogP1.36
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide (CID 70086543) is (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide is C[C@H](NC(=O)[C@@H](N)CCC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O.
What is the InChIKey of (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The InChIKey is CTAOOXOUTIGKDL-PSIKVXPXSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c1-11(24-17(28)14(23)7-9-19(20,21)22)16(27)25-15-13-6-4-3-5-12(13)8-10-26(2)18(15)29/h4,6,11-12,14H,3,5,7-10,23H2,1-2H3,(H,24,28)(H,25,27)/t11-,12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 416.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 70086543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).