(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C23H33F2N5O5 — CID 143105318

IUPAC(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H33F2N5O5/c1-5-9-27-20(33)17(31)14(10-15(24)25)28-19(32)16-13-8-6-7-12(13)11-30(16)21(34)18(23(2,3)4)29-22(26)35/h5-7,12-16,18H,1,8-11H2,2-4H3,(H,27,33)(H,28,32)(H3,26,29,35)/t12-,13-,14-,16-,18+/m0/s1
InChIKeyJDYSLYXKGCUGLJ-KBXBGSNASA-N
MW497.54 g/mol
LogP0.48
Rot. Bonds10

About (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143105318) has the molecular formula C23H33F2N5O5 and a molecular weight of 497.54 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID143105318
Molecular FormulaC23H33F2N5O5
Molecular Weight497.54 g/mol
Exact Mass497.24
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H33F2N5O5/c1-5-9-27-20(33)17(31)14(10-15(24)25)28-19(32)16-13-8-6-7-12(13)11-30(16)21(34)18(23(2,3)4)29-22(26)35/h5-7,12-16,18H,1,8-11H2,2-4H3,(H,27,33)(H,28,32)(H3,26,29,35)/t12-,13-,14-,16-,18+/m0/s1
InChIKeyJDYSLYXKGCUGLJ-KBXBGSNASA-N
XLogP0.48
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89244293
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89244294
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
CID 143012140
(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143102095
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
CID 143102522
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143105275
(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide
CID 143105390
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
CID 143315113
(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143315587
2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane
CID 143350884
(1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
CID 143351249
(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143351831

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 143105318) is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is JDYSLYXKGCUGLJ-KBXBGSNASA-N. The full InChI is InChI=1S/C23H33F2N5O5/c1-5-9-27-20(33)17(31)14(10-15(24)25)28-19(32)16-13-8-6-7-12(13)11-30(16)21(34)18(23(2,3)4)29-22(26)35/h5-7,12-16,18H,1,8-11H2,2-4H3,(H,27,33)(H,28,32)(H3,26,29,35)/t12-,13-,14-,16-,18+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143105318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).