ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate

C37H47N3O7 — CID 19040947

IUPACethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OCCCCCOc2ccc(/C(N)=N/C(=O)CC)cc2)ccc1C(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C37H47N3O7/c1-7-33(41)39-34(38)27-17-19-29(20-18-27)45-23-13-10-14-24-46-30-21-22-31(32(25-30)47-37(5,6)36(43)44-8-2)35(42)40(26(3)4)28-15-11-9-12-16-28/h9,11-12,15-22,25-26H,7-8,10,13-14,23-24H2,1-6H3,(H2,38,39,41)
InChIKeyDPIHHMDOJWGZEE-UHFFFAOYSA-N
MW645.80 g/mol
LogP6.73
Rot. Bonds17

About ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate

ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate (PubChem CID 19040947) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate
PubChem CID19040947
Molecular FormulaC37H47N3O7
Molecular Weight645.80 g/mol
Exact Mass645.34
IUPAC Nameethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OCCCCCOc2ccc(/C(N)=N/C(=O)CC)cc2)ccc1C(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C37H47N3O7/c1-7-33(41)39-34(38)27-17-19-29(20-18-27)45-23-13-10-14-24-46-30-21-22-31(32(25-30)47-37(5,6)36(43)44-8-2)35(42)40(26(3)4)28-15-11-9-12-16-28/h9,11-12,15-22,25-26H,7-8,10,13-14,23-24H2,1-6H3,(H2,38,39,41)
InChIKeyDPIHHMDOJWGZEE-UHFFFAOYSA-N
XLogP6.73
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate (CID 19040947) is ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1cc(OCCCCCOc2ccc(/C(N)=N/C(=O)CC)cc2)ccc1C(=O)N(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate?
The InChIKey is DPIHHMDOJWGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-7-33(41)39-34(38)27-17-19-29(20-18-27)45-23-13-10-14-24-46-30-21-22-31(32(25-30)47-37(5,6)36(43)44-8-2)35(42)40(26(3)4)28-15-11-9-12-16-28/h9,11-12,15-22,25-26H,7-8,10,13-14,23-24H2,1-6H3,(H2,38,39,41).
What are the key properties of ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate has a molecular weight of 645.80 g/mol, XLogP of 6.73, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate is sourced from PubChem (CID 19040947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).