benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate

About benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate

benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate (PubChem CID 143108870) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name	benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate
PubChem CID	143108870
Molecular Formula	C28H44N2O5
Molecular Weight	488.67 g/mol
Exact Mass	488.33
IUPAC Name	benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate
SMILES	CC/C=C\C=C(/C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(CC(C)C)C(=O)OCc1ccccc1
InChI	InChI=1S/C28H44N2O5/c1-8-9-11-14-22(4)17-24(29-26(32)35-28(5,6)7)25(31)19-30(18-21(2)3)27(33)34-20-23-15-12-10-13-16-23/h9-16,21,24-25,31H,8,17-20H2,1-7H3,(H,29,32)/b11-9-,22-14+/t24-,25+/m0/s1
InChIKey	HHAVRQARGXZTKS-MGBNAUAASA-N
XLogP	5.84
TPSA	88.10 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate (CID 143108870) is benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate is CC/C=C\C=C(/C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(CC(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate?

The InChIKey is HHAVRQARGXZTKS-MGBNAUAASA-N. The full InChI is InChI=1S/C28H44N2O5/c1-8-9-11-14-22(4)17-24(29-26(32)35-28(5,6)7)25(31)19-30(18-21(2)3)27(33)34-20-23-15-12-10-13-16-23/h9-16,21,24-25,31H,8,17-20H2,1-7H3,(H,29,32)/b11-9-,22-14+/t24-,25+/m0/s1.

What are the key properties of benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate?

benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate has a molecular weight of 488.67 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S,5E,7Z)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]deca-5,7-dienyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 143108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).