(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide

C22H35F2N5O5 — CID 143357878

IUPAC(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](C)[C@@H](C)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C22H35F2N5O5/c1-7-8-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12(3)11(2)10-29(15)20(33)17(22(4,5)6)28-21(25)34/h7,11-15,17H,1,8-10H2,2-6H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1
InChIKeyFRNPUHXSLXWJQH-VERFIZQUSA-N
MW487.55 g/mol
LogP0.56
Rot. Bonds10

About (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide

(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 143357878) has the molecular formula C22H35F2N5O5 and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide
PubChem CID143357878
Molecular FormulaC22H35F2N5O5
Molecular Weight487.55 g/mol
Exact Mass487.26
IUPAC Name(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](C)[C@@H](C)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C22H35F2N5O5/c1-7-8-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12(3)11(2)10-29(15)20(33)17(22(4,5)6)28-21(25)34/h7,11-15,17H,1,8-10H2,2-6H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1
InChIKeyFRNPUHXSLXWJQH-VERFIZQUSA-N
XLogP0.56
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 50.56
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 (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R)-4-amino-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propylpyrrolidine-2-carboxamide
CID 143362108
(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59677745
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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 59677705
tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143362573
tert-butyl N-[1-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 58766690
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70332277
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705755
tert-butyl 2-[[1-[2-[[1-cyclopropyl-3,4-dioxo-4-(propan-2-ylamino)butan-2-yl]carbamoyl]-3,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102217
tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 152937944

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide (CID 143357878) is (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](C)[C@@H](C)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FRNPUHXSLXWJQH-VERFIZQUSA-N. The full InChI is InChI=1S/C22H35F2N5O5/c1-7-8-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12(3)11(2)10-29(15)20(33)17(22(4,5)6)28-21(25)34/h7,11-15,17H,1,8-10H2,2-6H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1.
What are the key properties of (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?
(2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143357878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).