methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

C32H39N5O5 — CID 123604377

IUPACmethyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1CCC1CNC(CCc2ccccc2NC(=O)NCc2ccccc2)CO1
InChIInChI=1S/C32H39N5O5/c1-41-32(40)35-21-30(38)36-28-13-7-5-12-25(28)16-18-27-20-33-26(22-42-27)17-15-24-11-6-8-14-29(24)37-31(39)34-19-23-9-3-2-4-10-23/h2-14,26-27,33H,15-22H2,1H3,(H,35,40)(H,36,38)(H2,34,37,39)
InChIKeyJAPDWXXLSFJAQX-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.23
Rot. Bonds12

About methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 123604377) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
PubChem CID123604377
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Namemethyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1CCC1CNC(CCc2ccccc2NC(=O)NCc2ccccc2)CO1
InChIInChI=1S/C32H39N5O5/c1-41-32(40)35-21-30(38)36-28-13-7-5-12-25(28)16-18-27-20-33-26(22-42-27)17-15-24-11-6-8-14-29(24)37-31(39)34-19-23-9-3-2-4-10-23/h2-14,26-27,33H,15-22H2,1H3,(H,35,40)(H,36,38)(H2,34,37,39)
InChIKeyJAPDWXXLSFJAQX-UHFFFAOYSA-N
XLogP4.23
TPSA129.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (CID 123604377) is methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Nc1ccccc1CCC1CNC(CCc2ccccc2NC(=O)NCc2ccccc2)CO1.
What is the InChIKey of methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is JAPDWXXLSFJAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-41-32(40)35-21-30(38)36-28-13-7-5-12-25(28)16-18-27-20-33-26(22-42-27)17-15-24-11-6-8-14-29(24)37-31(39)34-19-23-9-3-2-4-10-23/h2-14,26-27,33H,15-22H2,1H3,(H,35,40)(H,36,38)(H2,34,37,39).
What are the key properties of methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 573.69 g/mol, XLogP of 4.23, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).