(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide

C23H25N5O2 — CID 54572541

IUPAC(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESNc1nccc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](N)c3ccccc3)cc12
InChIInChI=1S/C23H25N5O2/c24-20(17-5-2-1-3-6-17)23(30)28-12-4-7-19(28)22(29)27-14-15-8-9-16-10-11-26-21(25)18(16)13-15/h1-3,5-6,8-11,13,19-20H,4,7,12,14,24H2,(H2,25,26)(H,27,29)/t19-,20+/m0/s1
InChIKeyZYILLQWXIBSAFR-VQTJNVASSA-N
MW403.49 g/mol
LogP2.12
Rot. Bonds5

About (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 54572541) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID54572541
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESNc1nccc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](N)c3ccccc3)cc12
InChIInChI=1S/C23H25N5O2/c24-20(17-5-2-1-3-6-17)23(30)28-12-4-7-19(28)22(29)27-14-15-8-9-16-10-11-26-21(25)18(16)13-15/h1-3,5-6,8-11,13,19-20H,4,7,12,14,24H2,(H2,25,26)(H,27,29)/t19-,20+/m0/s1
InChIKeyZYILLQWXIBSAFR-VQTJNVASSA-N
XLogP2.12
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 54572541) is (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide is Nc1nccc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](N)c3ccccc3)cc12.
What is the InChIKey of (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZYILLQWXIBSAFR-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-20(17-5-2-1-3-6-17)23(30)28-12-4-7-19(28)22(29)27-14-15-8-9-16-10-11-26-21(25)18(16)13-15/h1-3,5-6,8-11,13,19-20H,4,7,12,14,24H2,(H2,25,26)(H,27,29)/t19-,20+/m0/s1.
What are the key properties of (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54572541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).