acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate

C31H39N3O12 — CID 159896930

IUPACacetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
SMILESCC(=O)OCOC(=O)CCCN(CCN(CCNC(=O)OCOC(C)=O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H39N3O12/c1-24(35)43-22-45-28(37)14-9-16-33(30(39)41-20-26-10-5-3-6-11-26)18-19-34(17-15-32-29(38)46-23-44-25(2)36)31(40)42-21-27-12-7-4-8-13-27/h3-8,10-13H,9,14-23H2,1-2H3,(H,32,38)
InChIKeySZSWPZKUGYEZIM-UHFFFAOYSA-N
MW645.66 g/mol
LogP3.35
Rot. Bonds18

About acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate

acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate (PubChem CID 159896930) has the molecular formula C31H39N3O12 and a molecular weight of 645.66 g/mol. Its IUPAC name is acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
PubChem CID159896930
Molecular FormulaC31H39N3O12
Molecular Weight645.66 g/mol
Exact Mass645.25
IUPAC Nameacetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
SMILESCC(=O)OCOC(=O)CCCN(CCN(CCNC(=O)OCOC(C)=O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H39N3O12/c1-24(35)43-22-45-28(37)14-9-16-33(30(39)41-20-26-10-5-3-6-11-26)18-19-34(17-15-32-29(38)46-23-44-25(2)36)31(40)42-21-27-12-7-4-8-13-27/h3-8,10-13H,9,14-23H2,1-2H3,(H,32,38)
InChIKeySZSWPZKUGYEZIM-UHFFFAOYSA-N
XLogP3.35
TPSA176.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11103740
benzyl N-(2-aminoethyl)-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]carbamate
CID 170591204
benzyl N-(6-oxoheptyl)carbamate
CID 58434506

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The IUPAC name of acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate (CID 159896930) is acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate.
What is the SMILES notation for acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The canonical SMILES for acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate is CC(=O)OCOC(=O)CCCN(CCN(CCNC(=O)OCOC(C)=O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The InChIKey is SZSWPZKUGYEZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O12/c1-24(35)43-22-45-28(37)14-9-16-33(30(39)41-20-26-10-5-3-6-11-26)18-19-34(17-15-32-29(38)46-23-44-25(2)36)31(40)42-21-27-12-7-4-8-13-27/h3-8,10-13H,9,14-23H2,1-2H3,(H,32,38).
What are the key properties of acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate has a molecular weight of 645.66 g/mol, XLogP of 3.35, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate is sourced from PubChem (CID 159896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).