4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

C36H43N9O6 — CID 154942539

IUPAC4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCNC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C36H43N9O6/c1-4-44-31(34(48)49)27(24(3)42-44)14-9-6-10-19-45-30(20-23(2)41-45)33(47)40-35-39-28-21-26(32(37)46)15-16-29(28)43(35)18-11-17-38-36(50)51-22-25-12-7-5-8-13-25/h5,7-8,12-13,15-16,20-21H,4,6,9-11,14,17-19,22H2,1-3H3,(H2,37,46)(H,38,50)(H,48,49)(H,39,40,47)
InChIKeyUEYOUBZRPODAKR-UHFFFAOYSA-N
MW697.80 g/mol
LogP4.84
Rot. Bonds17

About 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 154942539) has the molecular formula C36H43N9O6 and a molecular weight of 697.80 g/mol. Its IUPAC name is 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
PubChem CID154942539
Molecular FormulaC36H43N9O6
Molecular Weight697.80 g/mol
Exact Mass697.33
IUPAC Name4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCNC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C36H43N9O6/c1-4-44-31(34(48)49)27(24(3)42-44)14-9-6-10-19-45-30(20-23(2)41-45)33(47)40-35-39-28-21-26(32(37)46)15-16-29(28)43(35)18-11-17-38-36(50)51-22-25-12-7-5-8-13-25/h5,7-8,12-13,15-16,20-21H,4,6,9-11,14,17-19,22H2,1-3H3,(H2,37,46)(H,38,50)(H,48,49)(H,39,40,47)
InChIKeyUEYOUBZRPODAKR-UHFFFAOYSA-N
XLogP4.84
TPSA201.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (CID 154942539) is 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCNC(=O)OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The InChIKey is UEYOUBZRPODAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O6/c1-4-44-31(34(48)49)27(24(3)42-44)14-9-6-10-19-45-30(20-23(2)41-45)33(47)40-35-39-28-21-26(32(37)46)15-16-29(28)43(35)18-11-17-38-36(50)51-22-25-12-7-5-8-13-25/h5,7-8,12-13,15-16,20-21H,4,6,9-11,14,17-19,22H2,1-3H3,(H2,37,46)(H,38,50)(H,48,49)(H,39,40,47).
What are the key properties of 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 697.80 g/mol, XLogP of 4.84, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 154942539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).