N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H32F3N3O3 — CID 10184250

IUPACN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)C(C)C)c(C)c1
InChIInChI=1S/C25H32F3N3O3/c1-15(2)23(33)21(13-29-12-19-9-8-16(3)10-17(19)4)31-22(32)14-30-24(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,23,29,33H,12-14H2,1-4H3,(H,30,34)(H,31,32)/t21-,23+/m0/s1
InChIKeyJYGYIGUBUHBJFP-JTHBVZDNSA-N
MW479.54 g/mol
LogP3.34
Rot. Bonds10

About N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10184250) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10184250
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)C(C)C)c(C)c1
InChIInChI=1S/C25H32F3N3O3/c1-15(2)23(33)21(13-29-12-19-9-8-16(3)10-17(19)4)31-22(32)14-30-24(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,23,29,33H,12-14H2,1-4H3,(H,30,34)(H,31,32)/t21-,23+/m0/s1
InChIKeyJYGYIGUBUHBJFP-JTHBVZDNSA-N
XLogP3.34
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-methyl-1-[(2-methylpropyl)carbamoyl]ethyl}amino)butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109351
(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
Teijin-lead_cmp_5
CID 44353447
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800537
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11549051
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109350
H-mCpa-ser-Gly-Phe-Leu-Thr-OH
CID 44439901

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10184250) is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)C(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JYGYIGUBUHBJFP-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-15(2)23(33)21(13-29-12-19-9-8-16(3)10-17(19)4)31-22(32)14-30-24(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,23,29,33H,12-14H2,1-4H3,(H,30,34)(H,31,32)/t21-,23+/m0/s1.
What are the key properties of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 479.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10184250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).