(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide

C30H44N6O6 — CID 143362919

IUPAC(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)N2CC3=C(CCC=C3)C2)C(C)(C)C)C1
InChIInChI=1S/C30H44N6O6/c1-17-11-22(27(40)33-21(12-18-9-10-18)24(38)26(31)39)36(14-17)28(41)25(30(2,3)4)34-29(42)32-13-23(37)35-15-19-7-5-6-8-20(19)16-35/h5,7,17-18,21-22,25H,6,8-16H2,1-4H3,(H2,31,39)(H,33,40)(H2,32,34,42)/t17-,21?,22+,25?/m1/s1
InChIKeyHVTIKVUBVUUEJP-VKUWEJGGSA-N
MW584.72 g/mol
LogP0.77
Rot. Bonds10

About (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143362919) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID143362919
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)N2CC3=C(CCC=C3)C2)C(C)(C)C)C1
InChIInChI=1S/C30H44N6O6/c1-17-11-22(27(40)33-21(12-18-9-10-18)24(38)26(31)39)36(14-17)28(41)25(30(2,3)4)34-29(42)32-13-23(37)35-15-19-7-5-6-8-20(19)16-35/h5,7,17-18,21-22,25H,6,8-16H2,1-4H3,(H2,31,39)(H,33,40)(H2,32,34,42)/t17-,21?,22+,25?/m1/s1
InChIKeyHVTIKVUBVUUEJP-VKUWEJGGSA-N
XLogP0.77
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143355250
benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
CID 143355279
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143361863
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide
CID 143363233
(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143357483
tert-butyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 143356982
1-(3,3-dimethyl-1-oxobutan-2-yl)-3-[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]urea
CID 143358298
N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143315155
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143581183
benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
CID 143354557
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)
CID 143102607

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (CID 143362919) is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)N2CC3=C(CCC=C3)C2)C(C)(C)C)C1.
What is the InChIKey of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is HVTIKVUBVUUEJP-VKUWEJGGSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-17-11-22(27(40)33-21(12-18-9-10-18)24(38)26(31)39)36(14-17)28(41)25(30(2,3)4)34-29(42)32-13-23(37)35-15-19-7-5-6-8-20(19)16-35/h5,7,17-18,21-22,25H,6,8-16H2,1-4H3,(H2,31,39)(H,33,40)(H2,32,34,42)/t17-,21?,22+,25?/m1/s1.
What are the key properties of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 0.77, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).