N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide

C31H32F2N4O2 — CID 167556511

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
SMILESCc1ccc(CN(C)CC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C31H32F2N4O2/c1-20-3-5-22(6-4-20)18-37(2)19-30(39)36-28(17-23-8-11-26(32)27(33)16-23)29(38)12-9-21-7-10-25-24(15-21)13-14-35-31(25)34/h3-8,10-11,13-16,28H,9,12,17-19H2,1-2H3,(H2,34,35)(H,36,39)/t28-/m0/s1
InChIKeyIQFYTMBSXJTREJ-NDEPHWFRSA-N
MW530.62 g/mol
LogP4.76
Rot. Bonds11

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide (PubChem CID 167556511) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
PubChem CID167556511
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
SMILESCc1ccc(CN(C)CC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C31H32F2N4O2/c1-20-3-5-22(6-4-20)18-37(2)19-30(39)36-28(17-23-8-11-26(32)27(33)16-23)29(38)12-9-21-7-10-25-24(15-21)13-14-35-31(25)34/h3-8,10-11,13-16,28H,9,12,17-19H2,1-2H3,(H2,34,35)(H,36,39)/t28-/m0/s1
InChIKeyIQFYTMBSXJTREJ-NDEPHWFRSA-N
XLogP4.76
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292
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
(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-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane
CID 167545141
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 9024530
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
CID 167582278
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 167575299

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide (CID 167556511) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide is Cc1ccc(CN(C)CC(=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]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide?
The InChIKey is IQFYTMBSXJTREJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-20-3-5-22(6-4-20)18-37(2)19-30(39)36-28(17-23-8-11-26(32)27(33)16-23)29(38)12-9-21-7-10-25-24(15-21)13-14-35-31(25)34/h3-8,10-11,13-16,28H,9,12,17-19H2,1-2H3,(H2,34,35)(H,36,39)/t28-/m0/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide has a molecular weight of 530.62 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 167556511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).