(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

C19H24N4O2S2 — CID 7739152

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C19H24N4O2S2/c1-10(2)19(4,9-20)22-15(24)11(3)26-18-21-16-14(17(25)23(18)5)12-7-6-8-13(12)27-16/h10-11H,6-8H2,1-5H3,(H,22,24)/t11-,19+/m0/s1
InChIKeyDIWLPGHTIUDICD-JEOXALJRSA-N
MW404.56 g/mol
LogP3.02
Rot. Bonds5

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (PubChem CID 7739152) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
PubChem CID7739152
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C19H24N4O2S2/c1-10(2)19(4,9-20)22-15(24)11(3)26-18-21-16-14(17(25)23(18)5)12-7-6-8-13(12)27-16/h10-11H,6-8H2,1-5H3,(H,22,24)/t11-,19+/m0/s1
InChIKeyDIWLPGHTIUDICD-JEOXALJRSA-N
XLogP3.02
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577628
(2R)-N-(1-cyanocyclohexyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739149
(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739118
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7738996
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2600926
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40949017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (CID 7739152) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCC3.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The InChIKey is DIWLPGHTIUDICD-JEOXALJRSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-10(2)19(4,9-20)22-15(24)11(3)26-18-21-16-14(17(25)23(18)5)12-7-6-8-13(12)27-16/h10-11H,6-8H2,1-5H3,(H,22,24)/t11-,19+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide has a molecular weight of 404.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is sourced from PubChem (CID 7739152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).