3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate

C34H40N2O8 — CID 159969461

IUPAC3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCCOC(=O)NCc1cccc(CNC(=O)OCCCOC(=O)CCc2ccccc2)c1
InChIInChI=1S/C34H40N2O8/c37-31(18-16-27-10-3-1-4-11-27)41-20-8-22-43-33(39)35-25-29-14-7-15-30(24-29)26-36-34(40)44-23-9-21-42-32(38)19-17-28-12-5-2-6-13-28/h1-7,10-15,24H,8-9,16-23,25-26H2,(H,35,39)(H,36,40)
InChIKeyPRNLFKWKYDYHMU-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.27
Rot. Bonds18

About 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate

3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate (PubChem CID 159969461) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
PubChem CID159969461
Molecular FormulaC34H40N2O8
Molecular Weight604.70 g/mol
Exact Mass604.28
IUPAC Name3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCCOC(=O)NCc1cccc(CNC(=O)OCCCOC(=O)CCc2ccccc2)c1
InChIInChI=1S/C34H40N2O8/c37-31(18-16-27-10-3-1-4-11-27)41-20-8-22-43-33(39)35-25-29-14-7-15-30(24-29)26-36-34(40)44-23-9-21-42-32(38)19-17-28-12-5-2-6-13-28/h1-7,10-15,24H,8-9,16-23,25-26H2,(H,35,39)(H,36,40)
InChIKeyPRNLFKWKYDYHMU-UHFFFAOYSA-N
XLogP5.27
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
CID 161255572
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
bis(3-phenylpropyl) hexanedioate
CID 59854363
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
CID 142907005
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
2-bromoethyl 3-phenylpropanoate
CID 101450584
bis(3-phenylpropyl) decanedioate
CID 91710064
2-chloroethyl 3-phenylpropanoate
CID 13096483
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate?
The IUPAC name of 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate (CID 159969461) is 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate.
What is the SMILES notation for 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate?
The canonical SMILES for 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCCCOC(=O)NCc1cccc(CNC(=O)OCCCOC(=O)CCc2ccccc2)c1.
What is the InChIKey of 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate?
The InChIKey is PRNLFKWKYDYHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O8/c37-31(18-16-27-10-3-1-4-11-27)41-20-8-22-43-33(39)35-25-29-14-7-15-30(24-29)26-36-34(40)44-23-9-21-42-32(38)19-17-28-12-5-2-6-13-28/h1-7,10-15,24H,8-9,16-23,25-26H2,(H,35,39)(H,36,40).
What are the key properties of 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate?
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate has a molecular weight of 604.70 g/mol, XLogP of 5.27, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate is sourced from PubChem (CID 159969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).