benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate

C55H64N14O8 — CID 154957460

About benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 154957460) has the molecular formula C55H64N14O8 and a molecular weight of 1049.21 g/mol. Its IUPAC name is benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 154957460
• Molecular Formula: C55H64N14O8
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1048.50
• IUPAC Name: benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate
• SMILES: CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCNC(=O)OCc2ccccc2)c1C(=O)Nc1nc2cc(C(N)O)ccc2n1CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C55H64N14O8/c1-4-68-47(51(73)63-53-61-43-32-40(49(57)71)22-24-45(43)67(53)28-15-26-59-55(75)77-34-38-18-10-6-11-19-38)41(36(3)65-68)20-12-7-13-29-69-46(30-35(2)64-69)50(72)62-52-60-42-31-39(48(56)70)21-23-44(42)66(52)27-14-25-58-54(74)76-33-37-16-8-5-9-17-37/h5-6,8-11,16-19,21-24,30-32,49,71H,4,7,12-15,20,25-29,33-34,57H2,1-3H3,(H2,56,70)(H,58,74)(H,59,75)(H,60,62,72)(H,61,63,73)
• InChIKey: QGLMZFCUJSXNRI-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 295.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate (CID 154957460) is benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCNC(=O)OCc2ccccc2)c1C(=O)Nc1nc2cc(C(N)O)ccc2n1CCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate?

The InChIKey is QGLMZFCUJSXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N14O8/c1-4-68-47(51(73)63-53-61-43-32-40(49(57)71)22-24-45(43)67(53)28-15-26-59-55(75)77-34-38-18-10-6-11-19-38)41(36(3)65-68)20-12-7-13-29-69-46(30-35(2)64-69)50(72)62-52-60-42-31-39(48(56)70)21-23-44(42)66(52)27-14-25-58-54(74)76-33-37-16-8-5-9-17-37/h5-6,8-11,16-19,21-24,30-32,49,71H,4,7,12-15,20,25-29,33-34,57H2,1-3H3,(H2,56,70)(H,58,74)(H,59,75)(H,60,62,72)(H,61,63,73).

What are the key properties of benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate?

benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 1049.21 g/mol, XLogP of 7.01, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 154957460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).