18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate

C34H48N2O6 — CID 19994160

IUPAC18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
SMILESO=C(NCCCCCCCCCCCCCCCCCCNC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C34H48N2O6/c37-31(29-23-17-15-18-24-29)41-33(39)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(40)42-32(38)30-25-19-16-20-26-30/h15-20,23-26H,1-14,21-22,27-28H2,(H,35,39)(H,36,40)
InChIKeyBYQBVSLNBXVCLH-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.36
Rot. Bonds21

About 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate

18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate (PubChem CID 19994160) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate.

Molecular Properties

Compound Name18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
PubChem CID19994160
Molecular FormulaC34H48N2O6
Molecular Weight580.77 g/mol
Exact Mass580.35
IUPAC Name18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
SMILESO=C(NCCCCCCCCCCCCCCCCCCNC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C34H48N2O6/c37-31(29-23-17-15-18-24-29)41-33(39)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(40)42-32(38)30-25-19-16-20-26-30/h15-20,23-26H,1-14,21-22,27-28H2,(H,35,39)(H,36,40)
InChIKeyBYQBVSLNBXVCLH-UHFFFAOYSA-N
XLogP8.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
dibenzoyl octanedioate
CID 175475842
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-bromooctyl)carbamate
CID 86200547
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
11-(methylamino)undecyl benzoate
CID 177292547
CID 157228504
CID 157228504
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
(2-phenylphenyl) N-[6-[(2-phenylphenoxy)carbonylamino]hexyl]carbamate
CID 66879164

Frequently Asked Questions

What is the IUPAC name of 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate?
The IUPAC name of 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate (CID 19994160) is 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate.
What is the SMILES notation for 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate?
The canonical SMILES for 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate is O=C(NCCCCCCCCCCCCCCCCCCNC(=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate?
The InChIKey is BYQBVSLNBXVCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O6/c37-31(29-23-17-15-18-24-29)41-33(39)35-27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-28-36-34(40)42-32(38)30-25-19-16-20-26-30/h15-20,23-26H,1-14,21-22,27-28H2,(H,35,39)(H,36,40).
What are the key properties of 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate?
18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate has a molecular weight of 580.77 g/mol, XLogP of 8.36, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate is sourced from PubChem (CID 19994160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).