N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane

C31H33F2N3O4 — CID 167557135

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
SMILESC.COc1ccc(OCCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C30H29F2N3O4.CH4/c1-38-22-5-7-23(8-6-22)39-15-13-29(37)35-27(18-20-3-10-25(31)26(32)17-20)28(36)11-4-19-2-9-24-21(16-19)12-14-34-30(24)33;/h2-3,5-10,12,14,16-17,27H,4,11,13,15,18H2,1H3,(H2,33,34)(H,35,37);1H4/t27-;/m0./s1
InChIKeyDDROJNDUIIWUJV-YCBFMBTMSA-N
MW549.62 g/mol
LogP5.44
Rot. Bonds12

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane (PubChem CID 167557135) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
PubChem CID167557135
Molecular FormulaC31H33F2N3O4
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
SMILESC.COc1ccc(OCCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C30H29F2N3O4.CH4/c1-38-22-5-7-23(8-6-22)39-15-13-29(37)35-27(18-20-3-10-25(31)26(32)17-20)28(36)11-4-19-2-9-24-21(16-19)12-14-34-30(24)33;/h2-3,5-10,12,14,16-17,27H,4,11,13,15,18H2,1H3,(H2,33,34)(H,35,37);1H4/t27-;/m0./s1
InChIKeyDDROJNDUIIWUJV-YCBFMBTMSA-N
XLogP5.44
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 167556511
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane
CID 167566366
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292
(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
CID 167666402
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
CID 167582278
3-(3,4-difluorophenyl)-N-(2-methoxyethoxy)propanamide
CID 79676471
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 86894232
3-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)propanamide
CID 39089275
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane (CID 167557135) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane is C.COc1ccc(OCCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cc1.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The InChIKey is DDROJNDUIIWUJV-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H29F2N3O4.CH4/c1-38-22-5-7-23(8-6-22)39-15-13-29(37)35-27(18-20-3-10-25(31)26(32)17-20)28(36)11-4-19-2-9-24-21(16-19)12-14-34-30(24)33;/h2-3,5-10,12,14,16-17,27H,4,11,13,15,18H2,1H3,(H2,33,34)(H,35,37);1H4/t27-;/m0./s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane has a molecular weight of 549.62 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane is sourced from PubChem (CID 167557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).