benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C28H38N2O5 — CID 138975754

About benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 138975754) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• PubChem CID: 138975754
• Molecular Formula: C28H38N2O5
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.28
• IUPAC Name: benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• SMILES: CCCCCC/C=C/C[C@H](O)[C@@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H38N2O5/c1-3-4-5-6-7-8-15-20-26(31)23(2)30(28(33)35-22-25-18-13-10-14-19-25)29-27(32)34-21-24-16-11-9-12-17-24/h8-19,23,26,31H,3-7,20-22H2,1-2H3,(H,29,32)/b15-8+/t23-,26+/m1/s1
• InChIKey: MKBJTIXNZUQDDT-QAGSHBBZSA-N
• XLogP: 6.13
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The IUPAC name of benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 138975754) is benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

What is the SMILES notation for benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The canonical SMILES for benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CCCCCC/C=C/C[C@H](O)[C@@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The InChIKey is MKBJTIXNZUQDDT-QAGSHBBZSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-3-4-5-6-7-8-15-20-26(31)23(2)30(28(33)35-22-25-18-13-10-14-19-25)29-27(32)34-21-24-16-11-9-12-17-24/h8-19,23,26,31H,3-7,20-22H2,1-2H3,(H,29,32)/b15-8+/t23-,26+/m1/s1.

What are the key properties of benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 482.62 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 138975754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).