1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene

C48H101N7O5S2 — CID 143357554

IUPAC1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene
SMILESC=CC.CC.CCC.CCN(S)CC1CC1.CCNC.CCSCC(C)NC(=O)C1C(C)CCN1C.CNCC(NC(=O)NC(C=O)C1CCCCCC1)C(C)(C)C.O=CC=O
InChIInChI=1S/C17H33N3O2.C12H24N2OS.C6H13NS.C3H9N.C3H8.C3H6.C2H2O2.C2H6/c1-17(2,3)15(11-18-4)20-16(22)19-14(12-21)13-9-7-5-6-8-10-13;1-5-16-8-10(3)13-12(15)11-9(2)6-7-14(11)4;1-2-7(8)5-6-3-4-6;1-3-4-2;2*1-3-2;3-1-2-4;1-2/h12-15,18H,5-11H2,1-4H3,(H2,19,20,22);9-11H,5-8H2,1-4H3,(H,13,15);6,8H,2-5H2,1H3;4H,3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H;1-2H3
InChIKeyUVOACZCPBIIWDP-UHFFFAOYSA-N
MW920.51 g/mol
LogP8.85
Rot. Bonds16

About 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene

1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene (PubChem CID 143357554) has the molecular formula C48H101N7O5S2 and a molecular weight of 920.51 g/mol. Its IUPAC name is 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene.

Molecular Properties

Compound Name1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene
PubChem CID143357554
Molecular FormulaC48H101N7O5S2
Molecular Weight920.51 g/mol
Exact Mass919.73
IUPAC Name1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene
SMILESC=CC.CC.CCC.CCN(S)CC1CC1.CCNC.CCSCC(C)NC(=O)C1C(C)CCN1C.CNCC(NC(=O)NC(C=O)C1CCCCCC1)C(C)(C)C.O=CC=O
InChIInChI=1S/C17H33N3O2.C12H24N2OS.C6H13NS.C3H9N.C3H8.C3H6.C2H2O2.C2H6/c1-17(2,3)15(11-18-4)20-16(22)19-14(12-21)13-9-7-5-6-8-10-13;1-5-16-8-10(3)13-12(15)11-9(2)6-7-14(11)4;1-2-7(8)5-6-3-4-6;1-3-4-2;2*1-3-2;3-1-2-4;1-2/h12-15,18H,5-11H2,1-4H3,(H2,19,20,22);9-11H,5-8H2,1-4H3,(H,13,15);6,8H,2-5H2,1H3;4H,3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H;1-2H3
InChIKeyUVOACZCPBIIWDP-UHFFFAOYSA-N
XLogP8.85
TPSA151.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.51
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene?
The IUPAC name of 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene (CID 143357554) is 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene.
What is the SMILES notation for 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene?
The canonical SMILES for 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene is C=CC.CC.CCC.CCN(S)CC1CC1.CCNC.CCSCC(C)NC(=O)C1C(C)CCN1C.CNCC(NC(=O)NC(C=O)C1CCCCCC1)C(C)(C)C.O=CC=O.
What is the InChIKey of 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene?
The InChIKey is UVOACZCPBIIWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.C12H24N2OS.C6H13NS.C3H9N.C3H8.C3H6.C2H2O2.C2H6/c1-17(2,3)15(11-18-4)20-16(22)19-14(12-21)13-9-7-5-6-8-10-13;1-5-16-8-10(3)13-12(15)11-9(2)6-7-14(11)4;1-2-7(8)5-6-3-4-6;1-3-4-2;2*1-3-2;3-1-2-4;1-2/h12-15,18H,5-11H2,1-4H3,(H2,19,20,22);9-11H,5-8H2,1-4H3,(H,13,15);6,8H,2-5H2,1H3;4H,3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H;1-2H3.
What are the key properties of 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene?
1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene has a molecular weight of 920.51 g/mol, XLogP of 8.85, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene is sourced from PubChem (CID 143357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).