3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate

C40H72N4O5 — CID 143104909

IUPAC3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate
SMILESC=C(NC(C(=C)N1C[C@H](C(C)CC)[C@H](CC)C1C(C)=O)C(C)(C)C)N[C@H](CCC(=O)OC)CC(C)C.CCC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C30H55N3O3.C10H17NO2/c1-13-20(5)26-18-33(28(22(7)34)25(26)14-2)21(6)29(30(9,10)11)32-23(8)31-24(17-19(3)4)15-16-27(35)36-12;1-2-8(9(12)10(11)13)6-7-4-3-5-7/h19-20,24-26,28-29,31-32H,6,8,13-18H2,1-5,7,9-12H3;7-8H,2-6H2,1H3,(H2,11,13)/t20?,24-,25+,26-,28?,29?;/m1./s1
InChIKeyBJQQUYSEMPCFGC-QKWMYMDGSA-N
MW689.04 g/mol
LogP7.15
Rot. Bonds20

About 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate

3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate (PubChem CID 143104909) has the molecular formula C40H72N4O5 and a molecular weight of 689.04 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate
PubChem CID143104909
Molecular FormulaC40H72N4O5
Molecular Weight689.04 g/mol
Exact Mass688.55
IUPAC Name3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate
SMILESC=C(NC(C(=C)N1C[C@H](C(C)CC)[C@H](CC)C1C(C)=O)C(C)(C)C)N[C@H](CCC(=O)OC)CC(C)C.CCC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C30H55N3O3.C10H17NO2/c1-13-20(5)26-18-33(28(22(7)34)25(26)14-2)21(6)29(30(9,10)11)32-23(8)31-24(17-19(3)4)15-16-27(35)36-12;1-2-8(9(12)10(11)13)6-7-4-3-5-7/h19-20,24-26,28-29,31-32H,6,8,13-18H2,1-5,7,9-12H3;7-8H,2-6H2,1H3,(H2,11,13)/t20?,24-,25+,26-,28?,29?;/m1./s1
InChIKeyBJQQUYSEMPCFGC-QKWMYMDGSA-N
XLogP7.15
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.04
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate with MolForge

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Related Compounds

(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide
CID 143105132
cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate
CID 143351295
methyl 4-cyclohexylpentanoate
CID 174916606
(1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143354952
methyl 6-methyl-4-(methylamino)heptanoate
CID 116955487
1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane
CID 143354039
2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143361946
[(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-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-(prop-1-en-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 67585687
N-[(E)-1-methoxybut-1-enyl]-4,4-dimethyl-2-(2-methylpyrrolidin-1-yl)pent-1-en-3-amine
CID 144831315
(2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide
CID 158695870
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 20846032

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate?
The IUPAC name of 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate (CID 143104909) is 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate.
What is the SMILES notation for 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate?
The canonical SMILES for 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate is C=C(NC(C(=C)N1C[C@H](C(C)CC)[C@H](CC)C1C(C)=O)C(C)(C)C)N[C@H](CCC(=O)OC)CC(C)C.CCC(CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate?
The InChIKey is BJQQUYSEMPCFGC-QKWMYMDGSA-N. The full InChI is InChI=1S/C30H55N3O3.C10H17NO2/c1-13-20(5)26-18-33(28(22(7)34)25(26)14-2)21(6)29(30(9,10)11)32-23(8)31-24(17-19(3)4)15-16-27(35)36-12;1-2-8(9(12)10(11)13)6-7-4-3-5-7/h19-20,24-26,28-29,31-32H,6,8,13-18H2,1-5,7,9-12H3;7-8H,2-6H2,1H3,(H2,11,13)/t20?,24-,25+,26-,28?,29?;/m1./s1.
What are the key properties of 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate?
3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate has a molecular weight of 689.04 g/mol, XLogP of 7.15, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-2-oxopentanamide;methyl (4R)-4-[1-[[2-[(3S,4R)-2-acetyl-4-butan-2-yl-3-ethylpyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-6-methylheptanoate is sourced from PubChem (CID 143104909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).