[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane

C36H59N5O7 — CID 143354730

IUPAC[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane
SMILESC=CC1=C(C=C)CC(OC(=O)CNC(=O)NC(C(=O)N2CC[C@H](C)C2C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C)C1.CC1CCC1.CCC
InChIInChI=1S/C28H41N5O7.C5H10.C3H8/c1-8-17-12-19(13-18(17)9-2)40-20(34)14-30-27(39)32-23(28(5,6)7)26(38)33-11-10-15(3)21(33)25(37)31-16(4)22(35)24(29)36;1-5-3-2-4-5;1-3-2/h8-9,15-16,19,21,23H,1-2,10-14H2,3-7H3,(H2,29,36)(H,31,37)(H2,30,32,39);5H,2-4H2,1H3;3H2,1-2H3/t15-,16?,21?,23?;;/m0../s1
InChIKeyNRSXVNFAMNXHHK-KRRRXOGCSA-N
MW673.90 g/mol
LogP4.09
Rot. Bonds11

About [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane

[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane (PubChem CID 143354730) has the molecular formula C36H59N5O7 and a molecular weight of 673.90 g/mol. Its IUPAC name is [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane.

Molecular Properties

Compound Name[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane
PubChem CID143354730
Molecular FormulaC36H59N5O7
Molecular Weight673.90 g/mol
Exact Mass673.44
IUPAC Name[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane
SMILESC=CC1=C(C=C)CC(OC(=O)CNC(=O)NC(C(=O)N2CC[C@H](C)C2C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C)C1.CC1CCC1.CCC
InChIInChI=1S/C28H41N5O7.C5H10.C3H8/c1-8-17-12-19(13-18(17)9-2)40-20(34)14-30-27(39)32-23(28(5,6)7)26(38)33-11-10-15(3)21(33)25(37)31-16(4)22(35)24(29)36;1-5-3-2-4-5;1-3-2/h8-9,15-16,19,21,23H,1-2,10-14H2,3-7H3,(H2,29,36)(H,31,37)(H2,30,32,39);5H,2-4H2,1H3;3H2,1-2H3/t15-,16?,21?,23?;;/m0../s1
InChIKeyNRSXVNFAMNXHHK-KRRRXOGCSA-N
XLogP4.09
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.90
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane with MolForge

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Related Compounds

cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143355532
2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane
CID 143102614
tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate;cyclopropane;propane
CID 143357532
[(Z)-2-ethenoxybut-2-enyl] 2-[[3,3-dimethyl-1-(2-methyl-3-propan-2-ylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]acetate;3-formamido-2-oxobutanamide;2-methylbutane;2-methylpropane
CID 143353295
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclopropane;propane
CID 143101849
tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate
CID 143357533
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
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;butane;methylcyclobutane;2-methylpropane
CID 143102572
cyclopentyl 2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143358719
2,3-dihydro-1H-inden-2-yl 2-[[1-[(2R)-4-(dichloromethyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;3-formamido-2-oxopentanamide;methylcyclopropane;propane
CID 143361385
tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
CID 143101691
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152904711

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane?
The IUPAC name of [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane (CID 143354730) is [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane.
What is the SMILES notation for [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane?
The canonical SMILES for [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane is C=CC1=C(C=C)CC(OC(=O)CNC(=O)NC(C(=O)N2CC[C@H](C)C2C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C)C1.CC1CCC1.CCC.
What is the InChIKey of [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane?
The InChIKey is NRSXVNFAMNXHHK-KRRRXOGCSA-N. The full InChI is InChI=1S/C28H41N5O7.C5H10.C3H8/c1-8-17-12-19(13-18(17)9-2)40-20(34)14-30-27(39)32-23(28(5,6)7)26(38)33-11-10-15(3)21(33)25(37)31-16(4)22(35)24(29)36;1-5-3-2-4-5;1-3-2/h8-9,15-16,19,21,23H,1-2,10-14H2,3-7H3,(H2,29,36)(H,31,37)(H2,30,32,39);5H,2-4H2,1H3;3H2,1-2H3/t15-,16?,21?,23?;;/m0../s1.
What are the key properties of [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane?
[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane has a molecular weight of 673.90 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane is sourced from PubChem (CID 143354730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).