(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide

C26H28ClN3O3 — CID 59515659

IUPAC(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C26H28ClN3O3/c1-15(2)23(25(32)28-19-11-12-19)30-14-13-20-21(26(30)33)5-4-6-22(20)29-24(31)16(3)17-7-9-18(27)10-8-17/h4-10,13-16,19,23H,11-12H2,1-3H3,(H,28,32)(H,29,31)/t16-,23+/m0/s1
InChIKeyXNGVXMOIWXOKBV-QMHKHESXSA-N
MW465.98 g/mol
LogP4.87
Rot. Bonds7

About (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide

(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide (PubChem CID 59515659) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
PubChem CID59515659
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C26H28ClN3O3/c1-15(2)23(25(32)28-19-11-12-19)30-14-13-20-21(26(30)33)5-4-6-22(20)29-24(31)16(3)17-7-9-18(27)10-8-17/h4-10,13-16,19,23H,11-12H2,1-3H3,(H,28,32)(H,29,31)/t16-,23+/m0/s1
InChIKeyXNGVXMOIWXOKBV-QMHKHESXSA-N
XLogP4.87
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
CID 58973983
(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
CID 59515705
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
CID 89022513
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
CID 24895047
2-(4-chlorophenyl)-N-(4-hydroxycyclohexyl)-3-methylbutanamide
CID 43388740
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
CID 24804887
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-cyclopropylpropanamide
CID 81354478
2-(4-chlorophenyl)-N-cyclopentyl-3-methylbutanamide
CID 60631278
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750
N-(2,4-dichlorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4906801
2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24895027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide?
The IUPAC name of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide (CID 59515659) is (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide?
The canonical SMILES for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide is CC(C)[C@H](C(=O)NC1CC1)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide?
The InChIKey is XNGVXMOIWXOKBV-QMHKHESXSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-15(2)23(25(32)28-19-11-12-19)30-14-13-20-21(26(30)33)5-4-6-22(20)29-24(31)16(3)17-7-9-18(27)10-8-17/h4-10,13-16,19,23H,11-12H2,1-3H3,(H,28,32)(H,29,31)/t16-,23+/m0/s1.
What are the key properties of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide?
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide has a molecular weight of 465.98 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide is sourced from PubChem (CID 59515659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).