3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid

C46H51N13O8 — CID 131999961

IUPAC3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCC(=O)O)c1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C46H51N13O8/c1-4-58-39(43(65)53-45-51-34-25-31(41(48)63)15-17-36(34)57(45)22-19-49-46(66)67-26-29-11-7-5-8-12-29)32(28(3)55-58)13-9-6-10-20-59-37(23-27(2)54-59)42(64)52-44-50-33-24-30(40(47)62)14-16-35(33)56(44)21-18-38(60)61/h5,7-8,11-12,14-17,23-25H,4,6,9-10,13,18-22,26H2,1-3H3,(H2,47,62)(H2,48,63)(H,49,66)(H,60,61)(H,50,52,64)(H,51,53,65)
InChIKeyJLOXIPBKHNALIQ-UHFFFAOYSA-N
MW914.00 g/mol
LogP4.93
Rot. Bonds21

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

3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid (PubChem CID 131999961) has the molecular formula C46H51N13O8 and a molecular weight of 914.00 g/mol. Its IUPAC name is 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid
PubChem CID131999961
Molecular FormulaC46H51N13O8
Molecular Weight914.00 g/mol
Exact Mass913.40
IUPAC Name3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCC(=O)O)c1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C46H51N13O8/c1-4-58-39(43(65)53-45-51-34-25-31(41(48)63)15-17-36(34)57(45)22-19-49-46(66)67-26-29-11-7-5-8-12-29)32(28(3)55-58)13-9-6-10-20-59-37(23-27(2)54-59)42(64)52-44-50-33-24-30(40(47)62)14-16-35(33)56(44)21-18-38(60)61/h5,7-8,11-12,14-17,23-25H,4,6,9-10,13,18-22,26H2,1-3H3,(H2,47,62)(H2,48,63)(H,49,66)(H,60,61)(H,50,52,64)(H,51,53,65)
InChIKeyJLOXIPBKHNALIQ-UHFFFAOYSA-N
XLogP4.93
TPSA291.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.00
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid (CID 131999961) is 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCC(=O)O)c1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid?
The InChIKey is JLOXIPBKHNALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N13O8/c1-4-58-39(43(65)53-45-51-34-25-31(41(48)63)15-17-36(34)57(45)22-19-49-46(66)67-26-29-11-7-5-8-12-29)32(28(3)55-58)13-9-6-10-20-59-37(23-27(2)54-59)42(64)52-44-50-33-24-30(40(47)62)14-16-35(33)56(44)21-18-38(60)61/h5,7-8,11-12,14-17,23-25H,4,6,9-10,13,18-22,26H2,1-3H3,(H2,47,62)(H2,48,63)(H,49,66)(H,60,61)(H,50,52,64)(H,51,53,65).
What are the key properties of 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid?
3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid has a molecular weight of 914.00 g/mol, XLogP of 4.93, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-2-[[2-[5-[5-[[5-carbamoyl-1-[2-(phenylmethoxycarbonylamino)ethyl]benzimidazol-2-yl]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 131999961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).