(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid

C26H32N4O4 — CID 10576108

IUPAC(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
SMILESO=C(O)C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C26H32N4O4/c31-24(28-21(16-25(32)33)8-6-19-4-2-1-3-5-19)18-30-13-10-20-7-9-22(17-23(20)26(30)34)29-14-11-27-12-15-29/h1-5,7,9,17,21,27H,6,8,10-16,18H2,(H,28,31)(H,32,33)/t21-/m1/s1
InChIKeyWHUNIXFVNYPJFU-OAQYLSRUSA-N
MW464.57 g/mol
LogP1.69
Rot. Bonds9

About (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid

(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid (PubChem CID 10576108) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
PubChem CID10576108
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
SMILESO=C(O)C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C26H32N4O4/c31-24(28-21(16-25(32)33)8-6-19-4-2-1-3-5-19)18-30-13-10-20-7-9-22(17-23(20)26(30)34)29-14-11-27-12-15-29/h1-5,7,9,17,21,27H,6,8,10-16,18H2,(H,28,31)(H,32,33)/t21-/m1/s1
InChIKeyWHUNIXFVNYPJFU-OAQYLSRUSA-N
XLogP1.69
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid (CID 10576108) is (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid is O=C(O)C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O.
What is the InChIKey of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid?
The InChIKey is WHUNIXFVNYPJFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-24(28-21(16-25(32)33)8-6-19-4-2-1-3-5-19)18-30-13-10-20-7-9-22(17-23(20)26(30)34)29-14-11-27-12-15-29/h1-5,7,9,17,21,27H,6,8,10-16,18H2,(H,28,31)(H,32,33)/t21-/m1/s1.
What are the key properties of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid?
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid has a molecular weight of 464.57 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 10576108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).