2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C26H35F3N4O3 — CID 10279078

IUPAC2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C26H35F3N4O3/c1-5-25(36,6-2)22(14-31-13-18-8-7-16(3)11-17(18)4)33-23(34)15-32-24(35)20-12-19(26(27,28)29)9-10-21(20)30/h7-12,22,31,36H,5-6,13-15,30H2,1-4H3,(H,32,35)(H,33,34)/t22-/m0/s1
InChIKeyZDOFYNXQSVARQS-QFIPXVFZSA-N
MW508.59 g/mol
LogP3.46
Rot. Bonds11

About 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10279078) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10279078
Molecular FormulaC26H35F3N4O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C26H35F3N4O3/c1-5-25(36,6-2)22(14-31-13-18-8-7-16(3)11-17(18)4)33-23(34)15-32-24(35)20-12-19(26(27,28)29)9-10-21(20)30/h7-12,22,31,36H,5-6,13-15,30H2,1-4H3,(H,32,35)(H,33,34)/t22-/m0/s1
InChIKeyZDOFYNXQSVARQS-QFIPXVFZSA-N
XLogP3.46
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10279078) is 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZDOFYNXQSVARQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35F3N4O3/c1-5-25(36,6-2)22(14-31-13-18-8-7-16(3)11-17(18)4)33-23(34)15-32-24(35)20-12-19(26(27,28)29)9-10-21(20)30/h7-12,22,31,36H,5-6,13-15,30H2,1-4H3,(H,32,35)(H,33,34)/t22-/m0/s1.
What are the key properties of 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 508.59 g/mol, XLogP of 3.46, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10279078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).