2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid

C25H33N5O4 — CID 22665855

IUPAC2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
SMILESNc1nccc2ccc(CNC(=O)C3CCCN3C(=O)C(NCC(=O)O)C3CCCCC3)cc12
InChIInChI=1S/C25H33N5O4/c26-23-19-13-16(8-9-17(19)10-11-27-23)14-29-24(33)20-7-4-12-30(20)25(34)22(28-15-21(31)32)18-5-2-1-3-6-18/h8-11,13,18,20,22,28H,1-7,12,14-15H2,(H2,26,27)(H,29,33)(H,31,32)
InChIKeyZDDRBVKHLHNMMT-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.05
Rot. Bonds8

About 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid

2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid (PubChem CID 22665855) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
PubChem CID22665855
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
SMILESNc1nccc2ccc(CNC(=O)C3CCCN3C(=O)C(NCC(=O)O)C3CCCCC3)cc12
InChIInChI=1S/C25H33N5O4/c26-23-19-13-16(8-9-17(19)10-11-27-23)14-29-24(33)20-7-4-12-30(20)25(34)22(28-15-21(31)32)18-5-2-1-3-6-18/h8-11,13,18,20,22,28H,1-7,12,14-15H2,(H2,26,27)(H,29,33)(H,31,32)
InChIKeyZDDRBVKHLHNMMT-UHFFFAOYSA-N
XLogP2.05
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 70238012
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91593167
methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792
benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 54339679
tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 54572064
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825
N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
CID 91236747
1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 18430810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid (CID 22665855) is 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid is Nc1nccc2ccc(CNC(=O)C3CCCN3C(=O)C(NCC(=O)O)C3CCCCC3)cc12.
What is the InChIKey of 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The InChIKey is ZDDRBVKHLHNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c26-23-19-13-16(8-9-17(19)10-11-27-23)14-29-24(33)20-7-4-12-30(20)25(34)22(28-15-21(31)32)18-5-2-1-3-6-18/h8-11,13,18,20,22,28H,1-7,12,14-15H2,(H2,26,27)(H,29,33)(H,31,32).
What are the key properties of 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 22665855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).