(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane

C43H60F2N6O9S — CID 145379402

IUPAC(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane
SMILESCC(C)C.COc1nc2c3c(ccc2nc1-c1cccc(OCC(C)(C)COC(=O)NCC(=O)N2CCCC2C)c1)OCO3.C[C@@H](C(F)F)C(NC=O)C(=O)NSC1(C)CC1
InChIInChI=1S/C29H34N4O7.C10H16F2N2O2S.C4H10/c1-18-7-6-12-33(18)23(34)14-30-28(35)38-16-29(2,3)15-37-20-9-5-8-19(13-20)24-27(36-4)32-25-21(31-24)10-11-22-26(25)40-17-39-22;1-6(8(11)12)7(13-5-15)9(16)14-17-10(2)3-4-10;1-4(2)3/h5,8-11,13,18H,6-7,12,14-17H2,1-4H3,(H,30,35);5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16);4H,1-3H3/t;6-,7?;/m.1./s1
InChIKeyZCHRRKURXCOYDW-MVMAJDNYSA-N
MW875.05 g/mol
LogP7.16
Rot. Bonds16

About (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane

(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane (PubChem CID 145379402) has the molecular formula C43H60F2N6O9S and a molecular weight of 875.05 g/mol. Its IUPAC name is (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Name(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane
PubChem CID145379402
Molecular FormulaC43H60F2N6O9S
Molecular Weight875.05 g/mol
Exact Mass874.41
IUPAC Name(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane
SMILESCC(C)C.COc1nc2c3c(ccc2nc1-c1cccc(OCC(C)(C)COC(=O)NCC(=O)N2CCCC2C)c1)OCO3.C[C@@H](C(F)F)C(NC=O)C(=O)NSC1(C)CC1
InChIInChI=1S/C29H34N4O7.C10H16F2N2O2S.C4H10/c1-18-7-6-12-33(18)23(34)14-30-28(35)38-16-29(2,3)15-37-20-9-5-8-19(13-20)24-27(36-4)32-25-21(31-24)10-11-22-26(25)40-17-39-22;1-6(8(11)12)7(13-5-15)9(16)14-17-10(2)3-4-10;1-4(2)3/h5,8-11,13,18H,6-7,12,14-17H2,1-4H3,(H,30,35);5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16);4H,1-3H3/t;6-,7?;/m.1./s1
InChIKeyZCHRRKURXCOYDW-MVMAJDNYSA-N
XLogP7.16
TPSA179.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane?
The IUPAC name of (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane (CID 145379402) is (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane.
What is the SMILES notation for (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane?
The canonical SMILES for (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane is CC(C)C.COc1nc2c3c(ccc2nc1-c1cccc(OCC(C)(C)COC(=O)NCC(=O)N2CCCC2C)c1)OCO3.C[C@@H](C(F)F)C(NC=O)C(=O)NSC1(C)CC1.
What is the InChIKey of (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane?
The InChIKey is ZCHRRKURXCOYDW-MVMAJDNYSA-N. The full InChI is InChI=1S/C29H34N4O7.C10H16F2N2O2S.C4H10/c1-18-7-6-12-33(18)23(34)14-30-28(35)38-16-29(2,3)15-37-20-9-5-8-19(13-20)24-27(36-4)32-25-21(31-24)10-11-22-26(25)40-17-39-22;1-6(8(11)12)7(13-5-15)9(16)14-17-10(2)3-4-10;1-4(2)3/h5,8-11,13,18H,6-7,12,14-17H2,1-4H3,(H,30,35);5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16);4H,1-3H3/t;6-,7?;/m.1./s1.
What are the key properties of (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane?
(3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane has a molecular weight of 875.05 g/mol, XLogP of 7.16, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-2-formamido-3-methyl-N-(1-methylcyclopropyl)sulfanylbutanamide;[3-[3-(8-methoxy-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]-2,2-dimethylpropyl] N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;2-methylpropane is sourced from PubChem (CID 145379402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).