methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

C34H38N6O5 — CID 18412289

IUPACmethyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OC3CCCCC3)cc1)n2C)c1ccccc1
InChIInChI=1S/C34H38N6O5/c1-39-29-18-15-24(33(42)40(20-19-31(41)44-2)26-9-5-3-6-10-26)21-28(29)37-30(39)22-36-25-16-13-23(14-17-25)32(35)38-34(43)45-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,21,27,36H,4,7-8,11-12,19-20,22H2,1-2H3,(H2,35,38,43)
InChIKeyRKYSDJOXVUTFDE-UHFFFAOYSA-N
MW610.72 g/mol
LogP5.57
Rot. Bonds10

About methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (PubChem CID 18412289) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
PubChem CID18412289
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Namemethyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OC3CCCCC3)cc1)n2C)c1ccccc1
InChIInChI=1S/C34H38N6O5/c1-39-29-18-15-24(33(42)40(20-19-31(41)44-2)26-9-5-3-6-10-26)21-28(29)37-30(39)22-36-25-16-13-23(14-17-25)32(35)38-34(43)45-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,21,27,36H,4,7-8,11-12,19-20,22H2,1-2H3,(H2,35,38,43)
InChIKeyRKYSDJOXVUTFDE-UHFFFAOYSA-N
XLogP5.57
TPSA141.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 10009387
methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 126961444
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 15870236
(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883254
methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71626234
[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
CID 53361036
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883268
(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883202
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The IUPAC name of methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (CID 18412289) is methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.
What is the SMILES notation for methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The canonical SMILES for methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OC3CCCCC3)cc1)n2C)c1ccccc1.
What is the InChIKey of methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The InChIKey is RKYSDJOXVUTFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-39-29-18-15-24(33(42)40(20-19-31(41)44-2)26-9-5-3-6-10-26)21-28(29)37-30(39)22-36-25-16-13-23(14-17-25)32(35)38-34(43)45-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,21,27,36H,4,7-8,11-12,19-20,22H2,1-2H3,(H2,35,38,43).
What are the key properties of methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate has a molecular weight of 610.72 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).