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

C32H38Cl2F2N6O7S — CID 69384301

IUPAC[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate
SMILESCCN1CC2N(C(=O)C(NC(=O)OC3CCCN3C(=O)C(N)C(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C32H38Cl2F2N6O7S/c1-4-39-16-26-41(50(47,48)25-10-8-19(33)14-20(25)34)15-23(38-32(46)49-27-6-5-11-40(27)31(45)28(37)17(2)3)29(43)42(26)24(30(39)44)13-18-7-9-21(35)22(36)12-18/h7-10,12,14,17,23-24,26-28H,4-6,11,13,15-16,37H2,1-3H3,(H,38,46)
InChIKeyVNUUQSHDRANRTI-UHFFFAOYSA-N
MW759.66 g/mol
LogP2.93
Rot. Bonds9

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

[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate (PubChem CID 69384301) has the molecular formula C32H38Cl2F2N6O7S and a molecular weight of 759.66 g/mol. Its IUPAC name is [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate.

Molecular Properties

Compound Name[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate
PubChem CID69384301
Molecular FormulaC32H38Cl2F2N6O7S
Molecular Weight759.66 g/mol
Exact Mass758.19
IUPAC Name[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate
SMILESCCN1CC2N(C(=O)C(NC(=O)OC3CCCN3C(=O)C(N)C(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C32H38Cl2F2N6O7S/c1-4-39-16-26-41(50(47,48)25-10-8-19(33)14-20(25)34)15-23(38-32(46)49-27-6-5-11-40(27)31(45)28(37)17(2)3)29(43)42(26)24(30(39)44)13-18-7-9-21(35)22(36)12-18/h7-10,12,14,17,23-24,26-28H,4-6,11,13,15-16,37H2,1-3H3,(H,38,46)
InChIKeyVNUUQSHDRANRTI-UHFFFAOYSA-N
XLogP2.93
TPSA162.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.66
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate?
The IUPAC name of [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate (CID 69384301) is [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate.
What is the SMILES notation for [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate?
The canonical SMILES for [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate is CCN1CC2N(C(=O)C(NC(=O)OC3CCCN3C(=O)C(N)C(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate?
The InChIKey is VNUUQSHDRANRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2F2N6O7S/c1-4-39-16-26-41(50(47,48)25-10-8-19(33)14-20(25)34)15-23(38-32(46)49-27-6-5-11-40(27)31(45)28(37)17(2)3)29(43)42(26)24(30(39)44)13-18-7-9-21(35)22(36)12-18/h7-10,12,14,17,23-24,26-28H,4-6,11,13,15-16,37H2,1-3H3,(H,38,46).
What are the key properties of [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate?
[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate has a molecular weight of 759.66 g/mol, XLogP of 2.93, 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)pyrrolidin-2-yl] N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamate is sourced from PubChem (CID 69384301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).