2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid

C27H31N5O5 — CID 70238012

IUPAC2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCOc1ccc(CC(NCC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCc2ccc3ccnc(N)c3c2)cc1
InChIInChI=1S/C27H31N5O5/c1-37-20-8-5-17(6-9-20)14-22(30-16-24(33)34)27(36)32-12-2-3-23(32)26(35)31-15-18-4-7-19-10-11-29-25(28)21(19)13-18/h4-11,13,22-23,30H,2-3,12,14-16H2,1H3,(H2,28,29)(H,31,35)(H,33,34)/t22?,23-/m0/s1
InChIKeyUNTZTHICTDNQQD-WCSIJFPASA-N
MW505.58 g/mol
LogP1.72
Rot. Bonds10

About 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid

2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 70238012) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
PubChem CID70238012
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCOc1ccc(CC(NCC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCc2ccc3ccnc(N)c3c2)cc1
InChIInChI=1S/C27H31N5O5/c1-37-20-8-5-17(6-9-20)14-22(30-16-24(33)34)27(36)32-12-2-3-23(32)26(35)31-15-18-4-7-19-10-11-29-25(28)21(19)13-18/h4-11,13,22-23,30H,2-3,12,14-16H2,1H3,(H2,28,29)(H,31,35)(H,33,34)/t22?,23-/m0/s1
InChIKeyUNTZTHICTDNQQD-WCSIJFPASA-N
XLogP1.72
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 22665855
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
CID 91236747
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 54251084
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
tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 54572064
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid (CID 70238012) is 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid is COc1ccc(CC(NCC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCc2ccc3ccnc(N)c3c2)cc1.
What is the InChIKey of 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is UNTZTHICTDNQQD-WCSIJFPASA-N. The full InChI is InChI=1S/C27H31N5O5/c1-37-20-8-5-17(6-9-20)14-22(30-16-24(33)34)27(36)32-12-2-3-23(32)26(35)31-15-18-4-7-19-10-11-29-25(28)21(19)13-18/h4-11,13,22-23,30H,2-3,12,14-16H2,1H3,(H2,28,29)(H,31,35)(H,33,34)/t22?,23-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid?
2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 505.58 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 70238012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).