4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

C37H45Cl2N9O5 — CID 45263193

IUPAC4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/[H])CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C37H43N9O5.2ClH/c38-34(39)25-10-15-31-30(20-25)43-32(46(31)22-33(47)42-26-4-2-1-3-5-26)21-45(35(48)23-6-8-24(9-7-23)36(49)50)27-11-13-28(14-12-27)51-29-16-18-44(19-17-29)37(40)41;;/h6-15,20,26,29H,1-5,16-19,21-22H2,(H3,38,39)(H3,40,41)(H,42,47)(H,49,50);2*1H
InChIKeyKRKMEPGURXBMCF-UHFFFAOYSA-N
MW766.73 g/mol
LogP4.89
Rot. Bonds11

About 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 45263193) has the molecular formula C37H45Cl2N9O5 and a molecular weight of 766.73 g/mol. Its IUPAC name is 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID45263193
Molecular FormulaC37H45Cl2N9O5
Molecular Weight766.73 g/mol
Exact Mass765.29
IUPAC Name4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/[H])CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C37H43N9O5.2ClH/c38-34(39)25-10-15-31-30(20-25)43-32(46(31)22-33(47)42-26-4-2-1-3-5-26)21-45(35(48)23-6-8-24(9-7-23)36(49)50)27-11-13-28(14-12-27)51-29-16-18-44(19-17-29)37(40)41;;/h6-15,20,26,29H,1-5,16-19,21-22H2,(H3,38,39)(H3,40,41)(H,42,47)(H,49,50);2*1H
InChIKeyKRKMEPGURXBMCF-UHFFFAOYSA-N
XLogP4.89
TPSA216.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 54.89
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (CID 45263193) is 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/[H])CC3)cc1)n2CC(=O)NC1CCCCC1.
What is the InChIKey of 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is KRKMEPGURXBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O5.2ClH/c38-34(39)25-10-15-31-30(20-25)43-32(46(31)22-33(47)42-26-4-2-1-3-5-26)21-45(35(48)23-6-8-24(9-7-23)36(49)50)27-11-13-28(14-12-27)51-29-16-18-44(19-17-29)37(40)41;;/h6-15,20,26,29H,1-5,16-19,21-22H2,(H3,38,39)(H3,40,41)(H,42,47)(H,49,50);2*1H.
What are the key properties of 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 766.73 g/mol, XLogP of 4.89, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 45263193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).