3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane

C36H67N5O5S — CID 143106199

IUPAC3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane
SMILESC#CCCC(N)C(=O)C(=O)NCC=C.CCC.CCCC.CCCC(CSCC)NC(=O)NC(C(=O)N1CCC[C@H]1C=O)C(C)(C)C
InChIInChI=1S/C19H35N3O3S.C10H14N2O2.C4H10.C3H8/c1-6-9-14(13-26-7-2)20-18(25)21-16(19(3,4)5)17(24)22-11-8-10-15(22)12-23;1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-4-2;1-3-2/h12,14-16H,6-11,13H2,1-5H3,(H2,20,21,25);1,4,8H,2,5-7,11H2,(H,12,14);3-4H2,1-2H3;3H2,1-2H3/t14?,15-,16?;;;/m0.../s1
InChIKeyRGTGWTGLHDCFKX-HFMTVSPASA-N
MW682.03 g/mol
LogP5.63
Rot. Bonds16

About 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane

3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane (PubChem CID 143106199) has the molecular formula C36H67N5O5S and a molecular weight of 682.03 g/mol. Its IUPAC name is 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane.

Molecular Properties

Compound Name3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane
PubChem CID143106199
Molecular FormulaC36H67N5O5S
Molecular Weight682.03 g/mol
Exact Mass681.49
IUPAC Name3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane
SMILESC#CCCC(N)C(=O)C(=O)NCC=C.CCC.CCCC.CCCC(CSCC)NC(=O)NC(C(=O)N1CCC[C@H]1C=O)C(C)(C)C
InChIInChI=1S/C19H35N3O3S.C10H14N2O2.C4H10.C3H8/c1-6-9-14(13-26-7-2)20-18(25)21-16(19(3,4)5)17(24)22-11-8-10-15(22)12-23;1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-4-2;1-3-2/h12,14-16H,6-11,13H2,1-5H3,(H2,20,21,25);1,4,8H,2,5-7,11H2,(H,12,14);3-4H2,1-2H3;3H2,1-2H3/t14?,15-,16?;;;/m0.../s1
InChIKeyRGTGWTGLHDCFKX-HFMTVSPASA-N
XLogP5.63
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 55.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane?
The IUPAC name of 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane (CID 143106199) is 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane.
What is the SMILES notation for 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane?
The canonical SMILES for 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane is C#CCCC(N)C(=O)C(=O)NCC=C.CCC.CCCC.CCCC(CSCC)NC(=O)NC(C(=O)N1CCC[C@H]1C=O)C(C)(C)C.
What is the InChIKey of 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane?
The InChIKey is RGTGWTGLHDCFKX-HFMTVSPASA-N. The full InChI is InChI=1S/C19H35N3O3S.C10H14N2O2.C4H10.C3H8/c1-6-9-14(13-26-7-2)20-18(25)21-16(19(3,4)5)17(24)22-11-8-10-15(22)12-23;1-3-5-6-8(11)9(13)10(14)12-7-4-2;1-3-4-2;1-3-2/h12,14-16H,6-11,13H2,1-5H3,(H2,20,21,25);1,4,8H,2,5-7,11H2,(H,12,14);3-4H2,1-2H3;3H2,1-2H3/t14?,15-,16?;;;/m0.../s1.
What are the key properties of 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane?
3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane has a molecular weight of 682.03 g/mol, XLogP of 5.63, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane is sourced from PubChem (CID 143106199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).