1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate

C27H34N2O8 — CID 158604794

IUPAC1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
SMILESCC(CNC(=O)OC(C)COC(=O)Cc1ccccc1)CC(=O)OC(C)COC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N2O8/c1-19(14-25(31)36-20(2)18-35-27(33)29-23-12-8-5-9-13-23)16-28-26(32)37-21(3)17-34-24(30)15-22-10-6-4-7-11-22/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyQLRKYSKKMVTNOX-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.09
Rot. Bonds13

About 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate

1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate (PubChem CID 158604794) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
PubChem CID158604794
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
SMILESCC(CNC(=O)OC(C)COC(=O)Cc1ccccc1)CC(=O)OC(C)COC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N2O8/c1-19(14-25(31)36-20(2)18-35-27(33)29-23-12-8-5-9-13-23)16-28-26(32)37-21(3)17-34-24(30)15-22-10-6-4-7-11-22/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyQLRKYSKKMVTNOX-UHFFFAOYSA-N
XLogP4.09
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The IUPAC name of 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate (CID 158604794) is 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate.
What is the SMILES notation for 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The canonical SMILES for 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate is CC(CNC(=O)OC(C)COC(=O)Cc1ccccc1)CC(=O)OC(C)COC(=O)Nc1ccccc1.
What is the InChIKey of 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The InChIKey is QLRKYSKKMVTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-19(14-25(31)36-20(2)18-35-27(33)29-23-12-8-5-9-13-23)16-28-26(32)37-21(3)17-34-24(30)15-22-10-6-4-7-11-22/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate has a molecular weight of 514.58 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate is sourced from PubChem (CID 158604794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).