N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide

C37H42F3N5O3 — CID 23405933

IUPACN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccc3ccccc3c2)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C37H42F3N5O3/c1-23-10-12-28(24(2)16-23)20-41-21-32(35(48)45-36(3,4)5)44-33(46)22-43-34(47)30-18-29(37(38,39)40)14-15-31(30)42-19-25-11-13-26-8-6-7-9-27(26)17-25/h6-18,32,41-42H,19-22H2,1-5H3,(H,43,47)(H,44,46)(H,45,48)/t32-/m0/s1
InChIKeyJPEQCKCMWOKDLZ-YTTGMZPUSA-N
MW661.77 g/mol
LogP6.01
Rot. Bonds12

About N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide (PubChem CID 23405933) has the molecular formula C37H42F3N5O3 and a molecular weight of 661.77 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
PubChem CID23405933
Molecular FormulaC37H42F3N5O3
Molecular Weight661.77 g/mol
Exact Mass661.32
IUPAC NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccc3ccccc3c2)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C37H42F3N5O3/c1-23-10-12-28(24(2)16-23)20-41-21-32(35(48)45-36(3,4)5)44-33(46)22-43-34(47)30-18-29(37(38,39)40)14-15-31(30)42-19-25-11-13-26-8-6-7-9-27(26)17-25/h6-18,32,41-42H,19-22H2,1-5H3,(H,43,47)(H,44,46)(H,45,48)/t32-/m0/s1
InChIKeyJPEQCKCMWOKDLZ-YTTGMZPUSA-N
XLogP6.01
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 69321109
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268847
N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452790
tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69318832
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10231479
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268826
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10208946
2-amino-N-[2-[[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22268824
N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide (CID 23405933) is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccc3ccccc3c2)C(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is JPEQCKCMWOKDLZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H42F3N5O3/c1-23-10-12-28(24(2)16-23)20-41-21-32(35(48)45-36(3,4)5)44-33(46)22-43-34(47)30-18-29(37(38,39)40)14-15-31(30)42-19-25-11-13-26-8-6-7-9-27(26)17-25/h6-18,32,41-42H,19-22H2,1-5H3,(H,43,47)(H,44,46)(H,45,48)/t32-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 661.77 g/mol, XLogP of 6.01, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 23405933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).