benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C31H37N5O4 — CID 54339679

IUPACbenzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESNc1nccc2cc(CNC(=O)[C@@H]3CCN3C(=O)[C@@H](CC3CCCCC3)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C31H37N5O4/c32-28-25-12-11-23(17-24(25)13-15-33-28)19-34-29(37)27-14-16-36(27)30(38)26(18-21-7-3-1-4-8-21)35-31(39)40-20-22-9-5-2-6-10-22/h2,5-6,9-13,15,17,21,26-27H,1,3-4,7-8,14,16,18-20H2,(H2,32,33)(H,34,37)(H,35,39)/t26-,27+/m1/s1
InChIKeyTYAMETRBGLHXDG-SXOMAYOGSA-N
MW543.67 g/mol
LogP4.30
Rot. Bonds9

About benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 54339679) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID54339679
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESNc1nccc2cc(CNC(=O)[C@@H]3CCN3C(=O)[C@@H](CC3CCCCC3)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C31H37N5O4/c32-28-25-12-11-23(17-24(25)13-15-33-28)19-34-29(37)27-14-16-36(27)30(38)26(18-21-7-3-1-4-8-21)35-31(39)40-20-22-9-5-2-6-10-22/h2,5-6,9-13,15,17,21,26-27H,1,3-4,7-8,14,16,18-20H2,(H2,32,33)(H,34,37)(H,35,39)/t26-,27+/m1/s1
InChIKeyTYAMETRBGLHXDG-SXOMAYOGSA-N
XLogP4.30
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
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
tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 54572064
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 22665855
1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 18430810
tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70139586
2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 70238012

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 54339679) is benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is Nc1nccc2cc(CNC(=O)[C@@H]3CCN3C(=O)[C@@H](CC3CCCCC3)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is TYAMETRBGLHXDG-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H37N5O4/c32-28-25-12-11-23(17-24(25)13-15-33-28)19-34-29(37)27-14-16-36(27)30(38)26(18-21-7-3-1-4-8-21)35-31(39)40-20-22-9-5-2-6-10-22/h2,5-6,9-13,15,17,21,26-27H,1,3-4,7-8,14,16,18-20H2,(H2,32,33)(H,34,37)(H,35,39)/t26-,27+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54339679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).