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

C38H46Cl2N8O5 — CID 45263197

IUPAC4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-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(C)=N/[H])CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C38H44N8O5.2ClH/c1-24(39)44-19-17-31(18-20-44)51-30-14-12-29(13-15-30)45(37(48)25-7-9-26(10-8-25)38(49)50)22-34-43-32-21-27(36(40)41)11-16-33(32)46(34)23-35(47)42-28-5-3-2-4-6-28;;/h7-16,21,28,31,39H,2-6,17-20,22-23H2,1H3,(H3,40,41)(H,42,47)(H,49,50);2*1H/b39-24+;;
InChIKeyDPDGOTYOBVVPNU-ZYBSTOFLSA-N
MW765.74 g/mol
LogP6.00
Rot. Bonds11

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

4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 45263197) has the molecular formula C38H46Cl2N8O5 and a molecular weight of 765.74 g/mol. Its IUPAC name is 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID45263197
Molecular FormulaC38H46Cl2N8O5
Molecular Weight765.74 g/mol
Exact Mass764.30
IUPAC Name4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-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(C)=N/[H])CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C38H44N8O5.2ClH/c1-24(39)44-19-17-31(18-20-44)51-30-14-12-29(13-15-30)45(37(48)25-7-9-26(10-8-25)38(49)50)22-34-43-32-21-27(36(40)41)11-16-33(32)46(34)23-35(47)42-28-5-3-2-4-6-28;;/h7-16,21,28,31,39H,2-6,17-20,22-23H2,1H3,(H3,40,41)(H,42,47)(H,49,50);2*1H/b39-24+;;
InChIKeyDPDGOTYOBVVPNU-ZYBSTOFLSA-N
XLogP6.00
TPSA190.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 56.00
H-Bond Donors ≤ 55
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-ethanimidoylpiperidin-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-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (CID 45263197) is 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-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-ethanimidoylpiperidin-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-ethanimidoylpiperidin-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(C)=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-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is DPDGOTYOBVVPNU-ZYBSTOFLSA-N. The full InChI is InChI=1S/C38H44N8O5.2ClH/c1-24(39)44-19-17-31(18-20-44)51-30-14-12-29(13-15-30)45(37(48)25-7-9-26(10-8-25)38(49)50)22-34-43-32-21-27(36(40)41)11-16-33(32)46(34)23-35(47)42-28-5-3-2-4-6-28;;/h7-16,21,28,31,39H,2-6,17-20,22-23H2,1H3,(H3,40,41)(H,42,47)(H,49,50);2*1H/b39-24+;;.
What are the key properties of 4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 765.74 g/mol, XLogP of 6.00, 11 rotatable bonds, 5 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-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 45263197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).