4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

C39H43Cl2N9O5 — CID 70685000

IUPAC4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]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)N[C@@H](C)c1ccccc1
InChIInChI=1S/C39H41N9O5.2ClH/c1-24(25-5-3-2-4-6-25)44-35(49)23-48-33-16-11-28(36(40)41)21-32(33)45-34(48)22-47(37(50)26-7-9-27(10-8-26)38(51)52)29-12-14-30(15-13-29)53-31-17-19-46(20-18-31)39(42)43;;/h2-16,21,24,31H,17-20,22-23H2,1H3,(H3,40,41)(H3,42,43)(H,44,49)(H,51,52);2*1H/t24-;;/m0../s1
InChIKeyTWDCWNBLCXDWKB-ASMAMLKCSA-N
MW788.74 g/mol
LogP5.32
Rot. Bonds12

About 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 70685000) has the molecular formula C39H43Cl2N9O5 and a molecular weight of 788.74 g/mol. Its IUPAC name is 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID70685000
Molecular FormulaC39H43Cl2N9O5
Molecular Weight788.74 g/mol
Exact Mass787.28
IUPAC Name4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]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)N[C@@H](C)c1ccccc1
InChIInChI=1S/C39H41N9O5.2ClH/c1-24(25-5-3-2-4-6-25)44-35(49)23-48-33-16-11-28(36(40)41)21-32(33)45-34(48)22-47(37(50)26-7-9-27(10-8-26)38(51)52)29-12-14-30(15-13-29)53-31-17-19-46(20-18-31)39(42)43;;/h2-16,21,24,31H,17-20,22-23H2,1H3,(H3,40,41)(H3,42,43)(H,44,49)(H,51,52);2*1H/t24-;;/m0../s1
InChIKeyTWDCWNBLCXDWKB-ASMAMLKCSA-N
XLogP5.32
TPSA216.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.74
LogP ≤ 55.32
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-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (CID 70685000) is 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]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-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]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)N[C@@H](C)c1ccccc1.
What is the InChIKey of 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is TWDCWNBLCXDWKB-ASMAMLKCSA-N. The full InChI is InChI=1S/C39H41N9O5.2ClH/c1-24(25-5-3-2-4-6-25)44-35(49)23-48-33-16-11-28(36(40)41)21-32(33)45-34(48)22-47(37(50)26-7-9-27(10-8-26)38(51)52)29-12-14-30(15-13-29)53-31-17-19-46(20-18-31)39(42)43;;/h2-16,21,24,31H,17-20,22-23H2,1H3,(H3,40,41)(H3,42,43)(H,44,49)(H,51,52);2*1H/t24-;;/m0../s1.
What are the key properties of 4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
4-[[5-carbamimidoyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 788.74 g/mol, XLogP of 5.32, 12 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-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 70685000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).