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

C33H40Cl2F2N6O6S — CID 11672217

IUPAC1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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(C(C)C)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C33H40Cl2F2N6O6S/c1-17(2)29(38)33(47)40-11-5-6-25(40)30(44)39-24-15-42(50(48,49)27-10-8-20(34)14-21(27)35)28-16-41(18(3)4)32(46)26(43(28)31(24)45)13-19-7-9-22(36)23(37)12-19/h7-10,12,14,17-18,24-26,28-29H,5-6,11,13,15-16,38H2,1-4H3,(H,39,44)
InChIKeyITXZBORBPHYQPH-UHFFFAOYSA-N
MW757.69 g/mol
LogP2.75
Rot. Bonds9

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

1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 11672217) has the molecular formula C33H40Cl2F2N6O6S and a molecular weight of 757.69 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID11672217
Molecular FormulaC33H40Cl2F2N6O6S
Molecular Weight757.69 g/mol
Exact Mass756.21
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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(C(C)C)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C33H40Cl2F2N6O6S/c1-17(2)29(38)33(47)40-11-5-6-25(40)30(44)39-24-15-42(50(48,49)27-10-8-20(34)14-21(27)35)28-16-41(18(3)4)32(46)26(43(28)31(24)45)13-19-7-9-22(36)23(37)12-19/h7-10,12,14,17-18,24-26,28-29H,5-6,11,13,15-16,38H2,1-4H3,(H,39,44)
InChIKeyITXZBORBPHYQPH-UHFFFAOYSA-N
XLogP2.75
TPSA153.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.69
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide (CID 11672217) is 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-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(C(C)C)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ITXZBORBPHYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2F2N6O6S/c1-17(2)29(38)33(47)40-11-5-6-25(40)30(44)39-24-15-42(50(48,49)27-10-8-20(34)14-21(27)35)28-16-41(18(3)4)32(46)26(43(28)31(24)45)13-19-7-9-22(36)23(37)12-19/h7-10,12,14,17-18,24-26,28-29H,5-6,11,13,15-16,38H2,1-4H3,(H,39,44).
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 757.69 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11672217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).