(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid

C22H23Cl2N3O5 — CID 67464724

IUPAC(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)C1
InChIInChI=1S/C22H23Cl2N3O5/c1-27-10-16(15-8-13(23)9-18(24)17(15)11-27)12-3-2-4-14(7-12)25-22(32)26-19(21(30)31)5-6-20(28)29/h2-4,7-9,16,19H,5-6,10-11H2,1H3,(H,28,29)(H,30,31)(H2,25,26,32)/t16?,19-/m0/s1
InChIKeyFZABCGUZEXLVKJ-CVMIBEPCSA-N
MW480.35 g/mol
LogP4.01
Rot. Bonds7

About (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid

(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid (PubChem CID 67464724) has the molecular formula C22H23Cl2N3O5 and a molecular weight of 480.35 g/mol. Its IUPAC name is (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid
PubChem CID67464724
Molecular FormulaC22H23Cl2N3O5
Molecular Weight480.35 g/mol
Exact Mass479.10
IUPAC Name(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)C1
InChIInChI=1S/C22H23Cl2N3O5/c1-27-10-16(15-8-13(23)9-18(24)17(15)11-27)12-3-2-4-14(7-12)25-22(32)26-19(21(30)31)5-6-20(28)29/h2-4,7-9,16,19H,5-6,10-11H2,1H3,(H,28,29)(H,30,31)(H2,25,26,32)/t16?,19-/m0/s1
InChIKeyFZABCGUZEXLVKJ-CVMIBEPCSA-N
XLogP4.01
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid (CID 67464724) is (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)C1.
What is the InChIKey of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid?
The InChIKey is FZABCGUZEXLVKJ-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5/c1-27-10-16(15-8-13(23)9-18(24)17(15)11-27)12-3-2-4-14(7-12)25-22(32)26-19(21(30)31)5-6-20(28)29/h2-4,7-9,16,19H,5-6,10-11H2,1H3,(H,28,29)(H,30,31)(H2,25,26,32)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid has a molecular weight of 480.35 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 67464724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).