(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H33N5O5S — CID 92742575

IUPAC(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H33N5O5S/c1-22(16-27(33(3,31)32)15-20(29)25(22)2)21(30)24-13-19(28)23-10-6-11-26-12-9-17-7-4-5-8-18(17)14-26/h4-5,7-8H,6,9-16H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1
InChIKeyVSPVIZZYMRABIN-JOCHJYFZSA-N
MW479.60 g/mol
LogP-0.84
Rot. Bonds8

About (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92742575) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92742575
Molecular FormulaC22H33N5O5S
Molecular Weight479.60 g/mol
Exact Mass479.22
IUPAC Name(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H33N5O5S/c1-22(16-27(33(3,31)32)15-20(29)25(22)2)21(30)24-13-19(28)23-10-6-11-26-12-9-17-7-4-5-8-18(17)14-26/h4-5,7-8H,6,9-16H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1
InChIKeyVSPVIZZYMRABIN-JOCHJYFZSA-N
XLogP-0.84
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide with MolForge

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Related Compounds

N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909550
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276032
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278970
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92742575) is (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCCCN1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is VSPVIZZYMRABIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-22(16-27(33(3,31)32)15-20(29)25(22)2)21(30)24-13-19(28)23-10-6-11-26-12-9-17-7-4-5-8-18(17)14-26/h4-5,7-8H,6,9-16H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1.
What are the key properties of (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of -0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).