2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride

C51H86ClN7O8 — CID 158126831

About 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride

2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride (PubChem CID 158126831) has the molecular formula C51H86ClN7O8 and a molecular weight of 960.74 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride
• PubChem CID: 158126831
• Molecular Formula: C51H86ClN7O8
• Molecular Weight: 960.74 g/mol
• Exact Mass: 959.62
• IUPAC Name: 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride
• SMILES: Cl.[H]N=C(CCCCCCCN(C)C(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC)c1)CCCCCCCN(C)C(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC)c1
• InChI: InChI=1S/C51H85N7O8.ClH/c1-48(2,39-25-23-27-41(37-39)50(5,6)55-46(61)65-35-33-63-11)53-44(59)57(9)31-21-17-13-15-19-29-43(52)30-20-16-14-18-22-32-58(10)45(60)54-49(3,4)40-26-24-28-42(38-40)51(7,8)56-47(62)66-36-34-64-12;/h23-28,37-38,52H,13-22,29-36H2,1-12H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62);1H
• InChIKey: WUKOYMXQFATYNX-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 183.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.74
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride?

The IUPAC name of 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride (CID 158126831) is 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride?

The canonical SMILES for 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride is Cl.[H]N=C(CCCCCCCN(C)C(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC)c1)CCCCCCCN(C)C(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOC)c1.

What is the InChIKey of 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride?

The InChIKey is WUKOYMXQFATYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H85N7O8.ClH/c1-48(2,39-25-23-27-41(37-39)50(5,6)55-46(61)65-35-33-63-11)53-44(59)57(9)31-21-17-13-15-19-29-43(52)30-20-16-14-18-22-32-58(10)45(60)54-49(3,4)40-26-24-28-42(38-40)51(7,8)56-47(62)66-36-34-64-12;/h23-28,37-38,52H,13-22,29-36H2,1-12H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62);1H.

What are the key properties of 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride?

2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride has a molecular weight of 960.74 g/mol, XLogP of 10.48, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[2-[3-[2-[[[8-imino-15-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyl-methylamino]pentadecyl]-methylcarbamoyl]amino]propan-2-yl]phenyl]propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158126831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).