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

C24H29N5O6S — CID 86752094

IUPAC(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H29N5O6S/c30-22(26-15-21(24(32)33)27-36(34,35)19-4-2-1-3-5-19)16-29-11-8-17-6-7-18(14-20(17)23(29)31)28-12-9-25-10-13-28/h1-7,14,21,25,27H,8-13,15-16H2,(H,26,30)(H,32,33)/t21-/m1/s1
InChIKeyCSICLXCUTLXRPU-OAQYLSRUSA-N
MW515.59 g/mol
LogP-0.36
Rot. Bonds9

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

(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (PubChem CID 86752094) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
PubChem CID86752094
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H29N5O6S/c30-22(26-15-21(24(32)33)27-36(34,35)19-4-2-1-3-5-19)16-29-11-8-17-6-7-18(14-20(17)23(29)31)28-12-9-25-10-13-28/h1-7,14,21,25,27H,8-13,15-16H2,(H,26,30)(H,32,33)/t21-/m1/s1
InChIKeyCSICLXCUTLXRPU-OAQYLSRUSA-N
XLogP-0.36
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

L-767679
CID 177364
(2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}-3-[4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid
CID 10303859
L-750034
CID 11743533
(2S)-2-(benzenesulfonamido)-3-[[4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 46232105
(S)-2-Benzenesulfonylamino-3-[2-(1-oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 9849392
(S)-2-(phenylsulfonamido)-3-(4-(4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)propanoic acid
CID 10230114
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 10576108
3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 10689869
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
CID 10809409
1-ethyl-2,3-dioxo-N-[1-(4-sulfamoylphenyl)ethyl]-4H-quinoxaline-6-carboxamide
CID 4844514
(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
CID 10809473
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 16315117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (CID 86752094) is (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is O=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is CSICLXCUTLXRPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O6S/c30-22(26-15-21(24(32)33)27-36(34,35)19-4-2-1-3-5-19)16-29-11-8-17-6-7-18(14-20(17)23(29)31)28-12-9-25-10-13-28/h1-7,14,21,25,27H,8-13,15-16H2,(H,26,30)(H,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 86752094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).