(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

C23H38F2N6O5 — CID 143362108

IUPAC(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
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](CCC)[C@@H](N)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H38F2N6O5/c1-6-8-12-13(26)11-31(21(35)18(23(3,4)5)30-22(27)36)16(12)19(33)29-14(10-15(24)25)17(32)20(34)28-9-7-2/h7,12-16,18H,2,6,8-11,26H2,1,3-5H3,(H,28,34)(H,29,33)(H3,27,30,36)/t12-,13-,14-,16-,18+/m0/s1
InChIKeyPLPPNRHUHNHVHM-KBXBGSNASA-N
MW516.59 g/mol
LogP0.04
Rot. Bonds12

About (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

(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 (PubChem CID 143362108) has the molecular formula C23H38F2N6O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143362108
Molecular FormulaC23H38F2N6O5
Molecular Weight516.59 g/mol
Exact Mass516.29
IUPAC Name(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
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](CCC)[C@@H](N)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H38F2N6O5/c1-6-8-12-13(26)11-31(21(35)18(23(3,4)5)30-22(27)36)16(12)19(33)29-14(10-15(24)25)17(32)20(34)28-9-7-2/h7,12-16,18H,2,6,8-11,26H2,1,3-5H3,(H,28,34)(H,29,33)(H3,27,30,36)/t12-,13-,14-,16-,18+/m0/s1
InChIKeyPLPPNRHUHNHVHM-KBXBGSNASA-N
XLogP0.04
TPSA176.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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 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
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-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705673
tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115566
3-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705447
cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(1R,2S,5S)-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]carbamoylamino]acetate
CID 58846097
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-2-(methanesulfonamido)-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908782
(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908708
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H](CCC)[C@@H](N)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is PLPPNRHUHNHVHM-KBXBGSNASA-N. The full InChI is InChI=1S/C23H38F2N6O5/c1-6-8-12-13(26)11-31(21(35)18(23(3,4)5)30-22(27)36)16(12)19(33)29-14(10-15(24)25)17(32)20(34)28-9-7-2/h7,12-16,18H,2,6,8-11,26H2,1,3-5H3,(H,28,34)(H,29,33)(H3,27,30,36)/t12-,13-,14-,16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.59 g/mol, XLogP of 0.04, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143362108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).