(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C25H40N4O4 — CID 143315426

IUPAC(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)C1(C)[C@@H](C(C)C)CCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C25H40N4O4/c1-9-11-12-18(19(30)21(31)27-14-10-2)28-23(33)25(8)17(16(3)4)13-15-29(25)22(32)20(26)24(5,6)7/h1,10,16-18,20H,2,11-15,26H2,3-8H3,(H,27,31)(H,28,33)/t17-,18?,20-,25?/m1/s1
InChIKeyHGXUDAMKQVUKEE-HTYOSTMBSA-N
MW460.62 g/mol
LogP1.39
Rot. Bonds10

About (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143315426) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143315426
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)C1(C)[C@@H](C(C)C)CCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C25H40N4O4/c1-9-11-12-18(19(30)21(31)27-14-10-2)28-23(33)25(8)17(16(3)4)13-15-29(25)22(32)20(26)24(5,6)7/h1,10,16-18,20H,2,11-15,26H2,3-8H3,(H,27,31)(H,28,33)/t17-,18?,20-,25?/m1/s1
InChIKeyHGXUDAMKQVUKEE-HTYOSTMBSA-N
XLogP1.39
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
CID 147668776
(2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 148509523
(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58815129
[2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate
CID 143105144
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423401
3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143358453
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11686266
(1R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143362472
(3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 143362326
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59677867
tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143354228
1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 123748603

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143315426) is (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1(C)[C@@H](C(C)C)CCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is HGXUDAMKQVUKEE-HTYOSTMBSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-9-11-12-18(19(30)21(31)27-14-10-2)28-23(33)25(8)17(16(3)4)13-15-29(25)22(32)20(26)24(5,6)7/h1,10,16-18,20H,2,11-15,26H2,3-8H3,(H,27,31)(H,28,33)/t17-,18?,20-,25?/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).