[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate

C25H47N5O5 — CID 123743463

IUPAC[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate
SMILESCCN/C(=N\CCCN(C)C)OC(=O)CCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C25H47N5O5/c1-7-26-22(28-15-11-17-30(5)6)34-21(32)12-16-27-20(31)18-25(13-9-8-10-14-25)19-29-23(33)35-24(2,3)4/h7-19H2,1-6H3,(H,26,28)(H,27,31)(H,29,33)
InChIKeyJOOPVDWATNAMRB-UHFFFAOYSA-N
MW497.68 g/mol
LogP2.82
Rot. Bonds12

About [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate

[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate (PubChem CID 123743463) has the molecular formula C25H47N5O5 and a molecular weight of 497.68 g/mol. Its IUPAC name is [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate.

Molecular Properties

Compound Name[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate
PubChem CID123743463
Molecular FormulaC25H47N5O5
Molecular Weight497.68 g/mol
Exact Mass497.36
IUPAC Name[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate
SMILESCCN/C(=N\CCCN(C)C)OC(=O)CCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C25H47N5O5/c1-7-26-22(28-15-11-17-30(5)6)34-21(32)12-16-27-20(31)18-25(13-9-8-10-14-25)19-29-23(33)35-24(2,3)4/h7-19H2,1-6H3,(H,26,28)(H,27,31)(H,29,33)
InChIKeyJOOPVDWATNAMRB-UHFFFAOYSA-N
XLogP2.82
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate
CID 154935496
tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 140664747
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 158321725
2-[1-(aminomethyl)cyclohexyl]-N-[4-(dimethylamino)butyl]acetamide
CID 104678084
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14542366
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
3-(3-aminopropyldisulfanyl)propan-1-amine;tert-butyl N-[[1-[2-[3-[3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propylsulfanylmethylsulfanyl]propylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 158293198
ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
CID 104678297
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
2-[1-(aminomethyl)cyclohexyl]-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 113440176
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]acetate
CID 118461025

Frequently Asked Questions

What is the IUPAC name of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate?
The IUPAC name of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate (CID 123743463) is [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate.
What is the SMILES notation for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate?
The canonical SMILES for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate is CCN/C(=N\CCCN(C)C)OC(=O)CCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate?
The InChIKey is JOOPVDWATNAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O5/c1-7-26-22(28-15-11-17-30(5)6)34-21(32)12-16-27-20(31)18-25(13-9-8-10-14-25)19-29-23(33)35-24(2,3)4/h7-19H2,1-6H3,(H,26,28)(H,27,31)(H,29,33).
What are the key properties of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate?
[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate has a molecular weight of 497.68 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propanoate is sourced from PubChem (CID 123743463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).