1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide

C32H39Cl2N7O6S — CID 11556712

IUPAC1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3cccnc3)N2C1=O
InChIInChI=1S/C32H39Cl2N7O6S/c1-18(2)28(35)32(45)38-12-4-6-24(38)29(42)37-23-16-40(48(46,47)26-10-7-20(33)14-22(26)34)27-17-39(21-8-9-21)31(44)25(41(27)30(23)43)13-19-5-3-11-36-15-19/h3,5,7,10-11,14-15,18,21,23-25,27-28H,4,6,8-9,12-13,16-17,35H2,1-2H3,(H,37,42)
InChIKeyYTHRGOHVXDADMB-UHFFFAOYSA-N
MW720.68 g/mol
LogP1.62
Rot. Bonds9

About 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 11556712) has the molecular formula C32H39Cl2N7O6S and a molecular weight of 720.68 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID11556712
Molecular FormulaC32H39Cl2N7O6S
Molecular Weight720.68 g/mol
Exact Mass719.21
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3cccnc3)N2C1=O
InChIInChI=1S/C32H39Cl2N7O6S/c1-18(2)28(35)32(45)38-12-4-6-24(38)29(42)37-23-16-40(48(46,47)26-10-7-20(33)14-22(26)34)27-17-39(21-8-9-21)31(44)25(41(27)30(23)43)13-19-5-3-11-36-15-19/h3,5,7,10-11,14-15,18,21,23-25,27-28H,4,6,8-9,12-13,16-17,35H2,1-2H3,(H,37,42)
InChIKeyYTHRGOHVXDADMB-UHFFFAOYSA-N
XLogP1.62
TPSA166.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.68
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide (CID 11556712) is 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3cccnc3)N2C1=O.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YTHRGOHVXDADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O6S/c1-18(2)28(35)32(45)38-12-4-6-24(38)29(42)37-23-16-40(48(46,47)26-10-7-20(33)14-22(26)34)27-17-39(21-8-9-21)31(44)25(41(27)30(23)43)13-19-5-3-11-36-15-19/h3,5,7,10-11,14-15,18,21,23-25,27-28H,4,6,8-9,12-13,16-17,35H2,1-2H3,(H,37,42).
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 720.68 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11556712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).