(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C23H27N5O4 — CID 54251084

IUPAC(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)NCc2cc3c(N)nccc3o2)cc1
InChIInChI=1S/C23H27N5O4/c1-31-15-6-4-14(5-7-15)11-18(24)23(30)28-10-2-3-19(28)22(29)27-13-16-12-17-20(32-16)8-9-26-21(17)25/h4-9,12,18-19H,2-3,10-11,13,24H2,1H3,(H2,25,26)(H,27,29)/t18-,19+/m1/s1
InChIKeyQWUKHNVAGZNNOO-MOPGFXCFSA-N
MW437.50 g/mol
LogP1.60
Rot. Bonds7

About (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 54251084) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID54251084
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)NCc2cc3c(N)nccc3o2)cc1
InChIInChI=1S/C23H27N5O4/c1-31-15-6-4-14(5-7-15)11-18(24)23(30)28-10-2-3-19(28)22(29)27-13-16-12-17-20(32-16)8-9-26-21(17)25/h4-9,12,18-19H,2-3,10-11,13,24H2,1H3,(H2,25,26)(H,27,29)/t18-,19+/m1/s1
InChIKeyQWUKHNVAGZNNOO-MOPGFXCFSA-N
XLogP1.60
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]pyrrolidine-2-carboxamide
CID 54423474
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
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
CID 91236747
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-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 18430810
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 54251084) is (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)NCc2cc3c(N)nccc3o2)cc1.
What is the InChIKey of (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QWUKHNVAGZNNOO-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-31-15-6-4-14(5-7-15)11-18(24)23(30)28-10-2-3-19(28)22(29)27-13-16-12-17-20(32-16)8-9-26-21(17)25/h4-9,12,18-19H,2-3,10-11,13,24H2,1H3,(H2,25,26)(H,27,29)/t18-,19+/m1/s1.
What are the key properties of (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54251084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).