2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate

C51H57N5O14 — CID 158604793

IUPAC2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(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.O=C(Nc1ccccc1)OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N2O8.C24H23N3O6/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;28-22(25-18-10-4-1-5-11-18)31-16-21(33-24(30)27-20-14-8-3-9-15-20)17-32-23(29)26-19-12-6-2-7-13-19/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33);1-15,21H,16-17H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyHWBTWNJXPFXJTN-UHFFFAOYSA-N
MW964.04 g/mol
LogP9.19
Rot. Bonds21

About 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate

2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate (PubChem CID 158604793) has the molecular formula C51H57N5O14 and a molecular weight of 964.04 g/mol. Its IUPAC name is 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate.

Molecular Properties

Compound Name2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
PubChem CID158604793
Molecular FormulaC51H57N5O14
Molecular Weight964.04 g/mol
Exact Mass963.39
IUPAC Name2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(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.O=C(Nc1ccccc1)OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N2O8.C24H23N3O6/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;28-22(25-18-10-4-1-5-11-18)31-16-21(33-24(30)27-20-14-8-3-9-15-20)17-32-23(29)26-19-12-6-2-7-13-19/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33);1-15,21H,16-17H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyHWBTWNJXPFXJTN-UHFFFAOYSA-N
XLogP9.19
TPSA244.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.04
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The IUPAC name of 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate (CID 158604793) is 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate.
What is the SMILES notation for 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The canonical SMILES for 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;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.O=C(Nc1ccccc1)OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1.
What is the InChIKey of 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
The InChIKey is HWBTWNJXPFXJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8.C24H23N3O6/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;28-22(25-18-10-4-1-5-11-18)31-16-21(33-24(30)27-20-14-8-3-9-15-20)17-32-23(29)26-19-12-6-2-7-13-19/h4-13,19-21H,14-18H2,1-3H3,(H,28,32)(H,29,33);1-15,21H,16-17H2,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate?
2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate has a molecular weight of 964.04 g/mol, XLogP of 9.19, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate is sourced from PubChem (CID 158604793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).