benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate

C27H42N2O10 — CID 167407540

About benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate

benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate (PubChem CID 167407540) has the molecular formula C27H42N2O10 and a molecular weight of 554.64 g/mol. Its IUPAC name is benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate
• PubChem CID: 167407540
• Molecular Formula: C27H42N2O10
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCCNC(=O)OCc1ccccc1)C(CO)(CO)CO
• InChI: InChI=1S/C27H42N2O10/c1-2-12-35-14-16-37-18-19-38-17-15-36-13-9-25(33)29(27(21-30,22-31)23-32)11-6-10-28-26(34)39-20-24-7-4-3-5-8-24/h1,3-5,7-8,30-32H,6,9-23H2,(H,28,34)
• InChIKey: JAJMOASMMREFOI-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 156.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate?

The IUPAC name of benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate (CID 167407540) is benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate is C#CCOCCOCCOCCOCCC(=O)N(CCCNC(=O)OCc1ccccc1)C(CO)(CO)CO.

What is the InChIKey of benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate?

The InChIKey is JAJMOASMMREFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O10/c1-2-12-35-14-16-37-18-19-38-17-15-36-13-9-25(33)29(27(21-30,22-31)23-32)11-6-10-28-26(34)39-20-24-7-4-3-5-8-24/h1,3-5,7-8,30-32H,6,9-23H2,(H,28,34).

What are the key properties of benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate?

benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate has a molecular weight of 554.64 g/mol, XLogP of -0.06, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propyl]carbamate is sourced from PubChem (CID 167407540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).