(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide

C27H37F2N5O2 — CID 146027047

IUPAC(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
InChIKeyCOYOMWYNPNKVLE-PKTZIBPZSA-N
MW501.62 g/mol
LogP4.01
Rot. Bonds8

About (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 146027047) has the molecular formula C27H37F2N5O2 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID146027047
Molecular FormulaC27H37F2N5O2
Molecular Weight501.62 g/mol
Exact Mass501.29
IUPAC Name(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
InChIKeyCOYOMWYNPNKVLE-PKTZIBPZSA-N
XLogP4.01
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione
CID 57842673
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]pyrrolidine-2-carboxamide
CID 9806194
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
Ac-D-2Nal-Phe(4-F)-D-3Pal-Asp(1)-Glu(2)-Arg-Leu-D-Dab(3)-Pro-Dap(1)-NH2.N(2)Gly-(3)
CID 73347098
cis-4-(3-Methyl-2-oxo-imidazolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pridin-2-yl]-amide
CID 46913409
cis-4-(2-Oxo-imidazolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913606
2-[(1-Aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione
CID 57842636
2,2-difluoro-N-(7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410127
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
CID 57410245
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]propanamide
CID 67974248
1-(7-(5-Fluoro-2-methylphenyl)isoquinolin-3-yl)-3-isopropylurea
CID 67974336
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 68095279

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 146027047) is (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide is CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is COYOMWYNPNKVLE-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 146027047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).