2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane

C34H59N5O6 — CID 143353674

IUPAC2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane
SMILESC=C(C(N)=O)C(CC1CCC1)NC(=O)C1[C@H]2C[C@H]2CN1C(=O)C(NC(=O)NCCOC(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C
InChIInChI=1S/C29H47N5O6.C5H12/c1-16(23(30)35)20(13-17-9-8-10-17)32-24(36)21-19-14-18(19)15-34(21)25(37)22(28(2,3)4)33-27(39)31-11-12-40-26(38)29(5,6)7;1-5(2,3)4/h17-22H,1,8-15H2,2-7H3,(H2,30,35)(H,32,36)(H2,31,33,39);1-4H3/t18-,19-,20?,21?,22?;/m0./s1
InChIKeyIALRLBYSHMNPRL-QWUAOMPXSA-N
MW633.88 g/mol
LogP3.91
Rot. Bonds11

About 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane

2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane (PubChem CID 143353674) has the molecular formula C34H59N5O6 and a molecular weight of 633.88 g/mol. Its IUPAC name is 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane.

Molecular Properties

Compound Name2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane
PubChem CID143353674
Molecular FormulaC34H59N5O6
Molecular Weight633.88 g/mol
Exact Mass633.45
IUPAC Name2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane
SMILESC=C(C(N)=O)C(CC1CCC1)NC(=O)C1[C@H]2C[C@H]2CN1C(=O)C(NC(=O)NCCOC(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C
InChIInChI=1S/C29H47N5O6.C5H12/c1-16(23(30)35)20(13-17-9-8-10-17)32-24(36)21-19-14-18(19)15-34(21)25(37)22(28(2,3)4)33-27(39)31-11-12-40-26(38)29(5,6)7;1-5(2,3)4/h17-22H,1,8-15H2,2-7H3,(H2,30,35)(H,32,36)(H2,31,33,39);1-4H3/t18-,19-,20?,21?,22?;/m0./s1
InChIKeyIALRLBYSHMNPRL-QWUAOMPXSA-N
XLogP3.91
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.88
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane with MolForge

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Related Compounds

[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate
CID 70334918
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
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 91606157
[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 11614389
(1S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143360363
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766730
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
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7-propan-2-ylidene-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 123999500
4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide
CID 143105139
(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70319972
[2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate
CID 143360727

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane?
The IUPAC name of 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane (CID 143353674) is 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane.
What is the SMILES notation for 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane?
The canonical SMILES for 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane is C=C(C(N)=O)C(CC1CCC1)NC(=O)C1[C@H]2C[C@H]2CN1C(=O)C(NC(=O)NCCOC(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C.
What is the InChIKey of 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane?
The InChIKey is IALRLBYSHMNPRL-QWUAOMPXSA-N. The full InChI is InChI=1S/C29H47N5O6.C5H12/c1-16(23(30)35)20(13-17-9-8-10-17)32-24(36)21-19-14-18(19)15-34(21)25(37)22(28(2,3)4)33-27(39)31-11-12-40-26(38)29(5,6)7;1-5(2,3)4/h17-22H,1,8-15H2,2-7H3,(H2,30,35)(H,32,36)(H2,31,33,39);1-4H3/t18-,19-,20?,21?,22?;/m0./s1.
What are the key properties of 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane?
2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane has a molecular weight of 633.88 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane is sourced from PubChem (CID 143353674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).