benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate

C34H52N2O4 — CID 67828631

IUPACbenzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
SMILESO=C(NCCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H52N2O4/c37-33(39-29-31-23-17-15-18-24-31)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(38)40-30-32-25-19-16-20-26-32/h15-20,23-26H,1-14,21-22,27-30H2,(H,35,37)(H,36,38)
InChIKeyFNOHMVSSWVYLOG-UHFFFAOYSA-N
MW552.80 g/mol
LogP9.08
Rot. Bonds23

About benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate (PubChem CID 67828631) has the molecular formula C34H52N2O4 and a molecular weight of 552.80 g/mol. Its IUPAC name is benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
PubChem CID67828631
Molecular FormulaC34H52N2O4
Molecular Weight552.80 g/mol
Exact Mass552.39
IUPAC Namebenzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
SMILESO=C(NCCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H52N2O4/c37-33(39-29-31-23-17-15-18-24-31)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(38)40-30-32-25-19-16-20-26-32/h15-20,23-26H,1-14,21-22,27-30H2,(H,35,37)(H,36,38)
InChIKeyFNOHMVSSWVYLOG-UHFFFAOYSA-N
XLogP9.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
benzyl N-(6-methylheptyl)carbamate
CID 59918495
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663

Frequently Asked Questions

What is the IUPAC name of benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate?
The IUPAC name of benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate (CID 67828631) is benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate.
What is the SMILES notation for benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate?
The canonical SMILES for benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate is O=C(NCCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate?
The InChIKey is FNOHMVSSWVYLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4/c37-33(39-29-31-23-17-15-18-24-31)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(38)40-30-32-25-19-16-20-26-32/h15-20,23-26H,1-14,21-22,27-30H2,(H,35,37)(H,36,38).
What are the key properties of benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate?
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate has a molecular weight of 552.80 g/mol, XLogP of 9.08, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate is sourced from PubChem (CID 67828631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).