(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)

C39H73N5O5S — CID 143105915

IUPAC(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)
SMILESC=CC(C=O)NC(=O)NC1(CCSC(C)(C)C)CCCCC1.CC(C)C.CC(C)C.CC1CC1CC(NC(=O)[C@@H]1CCCN1C)C(=O)C(N)=O
InChIInChI=1S/C17H30N2O2S.C14H23N3O3.2C4H10/c1-5-14(13-20)18-15(21)19-17(9-7-6-8-10-17)11-12-22-16(2,3)4;1-8-6-9(8)7-10(12(18)13(15)19)16-14(20)11-4-3-5-17(11)2;2*1-4(2)3/h5,13-14H,1,6-12H2,2-4H3,(H2,18,19,21);8-11H,3-7H2,1-2H3,(H2,15,19)(H,16,20);2*4H,1-3H3/t;8?,9?,10?,11-;;/m.0../s1
InChIKeyFPAFPYZVGMVYAW-UPZUIDDWSA-N
MW724.11 g/mol
LogP6.65
Rot. Bonds13

About (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)

(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) (PubChem CID 143105915) has the molecular formula C39H73N5O5S and a molecular weight of 724.11 g/mol. Its IUPAC name is (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane).

Molecular Properties

Compound Name(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)
PubChem CID143105915
Molecular FormulaC39H73N5O5S
Molecular Weight724.11 g/mol
Exact Mass723.53
IUPAC Name(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)
SMILESC=CC(C=O)NC(=O)NC1(CCSC(C)(C)C)CCCCC1.CC(C)C.CC(C)C.CC1CC1CC(NC(=O)[C@@H]1CCCN1C)C(=O)C(N)=O
InChIInChI=1S/C17H30N2O2S.C14H23N3O3.2C4H10/c1-5-14(13-20)18-15(21)19-17(9-7-6-8-10-17)11-12-22-16(2,3)4;1-8-6-9(8)7-10(12(18)13(15)19)16-14(20)11-4-3-5-17(11)2;2*1-4(2)3/h5,13-14H,1,6-12H2,2-4H3,(H2,18,19,21);8-11H,3-7H2,1-2H3,(H2,15,19)(H,16,20);2*4H,1-3H3/t;8?,9?,10?,11-;;/m.0../s1
InChIKeyFPAFPYZVGMVYAW-UPZUIDDWSA-N
XLogP6.65
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.11
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)?
The IUPAC name of (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) (CID 143105915) is (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane).
What is the SMILES notation for (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)?
The canonical SMILES for (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) is C=CC(C=O)NC(=O)NC1(CCSC(C)(C)C)CCCCC1.CC(C)C.CC(C)C.CC1CC1CC(NC(=O)[C@@H]1CCCN1C)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)?
The InChIKey is FPAFPYZVGMVYAW-UPZUIDDWSA-N. The full InChI is InChI=1S/C17H30N2O2S.C14H23N3O3.2C4H10/c1-5-14(13-20)18-15(21)19-17(9-7-6-8-10-17)11-12-22-16(2,3)4;1-8-6-9(8)7-10(12(18)13(15)19)16-14(20)11-4-3-5-17(11)2;2*1-4(2)3/h5,13-14H,1,6-12H2,2-4H3,(H2,18,19,21);8-11H,3-7H2,1-2H3,(H2,15,19)(H,16,20);2*4H,1-3H3/t;8?,9?,10?,11-;;/m.0../s1.
What are the key properties of (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)?
(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) has a molecular weight of 724.11 g/mol, XLogP of 6.65, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane) is sourced from PubChem (CID 143105915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).