benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate

C66H87N17O19 — CID 170693154

About benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate

benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (PubChem CID 170693154) has the molecular formula C66H87N17O19 and a molecular weight of 1422.52 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
• PubChem CID: 170693154
• Molecular Formula: C66H87N17O19
• Molecular Weight: 1422.52 g/mol
• Exact Mass: 1421.64
• IUPAC Name: benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
• SMILES: Cn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)c[nH]4)cn3C)c[nH]2)nc1C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C66H87N17O19/c1-81-21-19-68-58(81)64(90)74-48-39-51(72-41-48)61(87)69-18-15-57(86)78-54-44-83(3)60(80-54)65(91)75-49-40-52(73-42-49)62(88)70-17-14-56(85)77-53-43-82(2)59(79-53)63(89)71-16-13-55(84)67-20-22-93-23-24-94-25-26-95-27-28-96-29-30-97-31-32-98-33-34-99-35-36-100-37-38-101-50-11-9-47(10-12-50)76-66(92)102-45-46-7-5-4-6-8-46/h4-12,19,21,39-44,72-73H,13-18,20,22-38,45H2,1-3H3,(H,67,84)(H,69,87)(H,70,88)(H,71,89)(H,74,90)(H,75,91)(H,76,92)(H,77,85)(H,78,86)
• InChIKey: QHRXLAOCCIEAPM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 439.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The IUPAC name of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (CID 170693154) is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.

What is the SMILES notation for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The canonical SMILES for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is Cn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)c[nH]4)cn3C)c[nH]2)nc1C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The InChIKey is QHRXLAOCCIEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H87N17O19/c1-81-21-19-68-58(81)64(90)74-48-39-51(72-41-48)61(87)69-18-15-57(86)78-54-44-83(3)60(80-54)65(91)75-49-40-52(73-42-49)62(88)70-17-14-56(85)77-53-43-82(2)59(79-53)63(89)71-16-13-55(84)67-20-22-93-23-24-94-25-26-95-27-28-96-29-30-97-31-32-98-33-34-99-35-36-100-37-38-101-50-11-9-47(10-12-50)76-66(92)102-45-46-7-5-4-6-8-46/h4-12,19,21,39-44,72-73H,13-18,20,22-38,45H2,1-3H3,(H,67,84)(H,69,87)(H,70,88)(H,71,89)(H,74,90)(H,75,91)(H,76,92)(H,77,85)(H,78,86).

What are the key properties of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate has a molecular weight of 1422.52 g/mol, XLogP of 2.76, 49 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is sourced from PubChem (CID 170693154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).