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

C21H22Cl2N4O4 — CID 58906503

IUPAC(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c2)C1
InChIInChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31)/t15?,18-/m0/s1
InChIKeySYWCLMJGCQJSDH-PKHIMPSTSA-N
MW465.34 g/mol
LogP3.02
Rot. Bonds6

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

(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid (PubChem CID 58906503) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
PubChem CID58906503
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c2)C1
InChIInChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31)/t15?,18-/m0/s1
InChIKeySYWCLMJGCQJSDH-PKHIMPSTSA-N
XLogP3.02
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid (CID 58906503) is (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c2)C1.
What is the InChIKey of (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The InChIKey is SYWCLMJGCQJSDH-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-27-9-15(14-6-12(22)7-17(23)16(14)10-27)11-3-2-4-13(5-11)25-21(31)26-18(20(29)30)8-19(24)28/h2-7,15,18H,8-10H2,1H3,(H2,24,28)(H,29,30)(H2,25,26,31)/t15?,18-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid has a molecular weight of 465.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58906503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).