prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate

C28H53N5O5 — CID 59809074

IUPACprop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate
SMILESC=CCOC(=O)NCCCCCC(=O)N(CCNC(=O)CCCCCCCCCCNC)CC(=O)NCC
InChIInChI=1S/C28H53N5O5/c1-4-23-38-28(37)32-20-16-12-14-18-27(36)33(24-26(35)30-5-2)22-21-31-25(34)17-13-10-8-6-7-9-11-15-19-29-3/h4,29H,1,5-24H2,2-3H3,(H,30,35)(H,31,34)(H,32,37)
InChIKeyFTEKYLVYRFUQIX-UHFFFAOYSA-N
MW539.76 g/mol
LogP3.27
Rot. Bonds25

About prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate

prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate (PubChem CID 59809074) has the molecular formula C28H53N5O5 and a molecular weight of 539.76 g/mol. Its IUPAC name is prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate
PubChem CID59809074
Molecular FormulaC28H53N5O5
Molecular Weight539.76 g/mol
Exact Mass539.40
IUPAC Nameprop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate
SMILESC=CCOC(=O)NCCCCCC(=O)N(CCNC(=O)CCCCCCCCCCNC)CC(=O)NCC
InChIInChI=1S/C28H53N5O5/c1-4-23-38-28(37)32-20-16-12-14-18-27(36)33(24-26(35)30-5-2)22-21-31-25(34)17-13-10-8-6-7-9-11-15-19-29-3/h4,29H,1,5-24H2,2-3H3,(H,30,35)(H,31,34)(H,32,37)
InChIKeyFTEKYLVYRFUQIX-UHFFFAOYSA-N
XLogP3.27
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[6-[2-acetamidoethyl-[2-[[11-(methylamino)-11-oxoundecyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 59809069
N-methylpentan-1-amine;prop-2-enyl N-pentylcarbamate
CID 158116077
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
9H-fluoren-9-ylmethyl N-[6-[[6-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-(methylamino)-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809159
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-[2-(dodecylamino)-2-oxoethyl]-N-(2-hydroxyethyl)dodecanamide
CID 59053098
tert-butyl N-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-oxo-2-[[6-oxo-6-(propylamino)hexyl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]carbamate
CID 59809078
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
CID 163895962
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate (CID 59809074) is prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate is C=CCOC(=O)NCCCCCC(=O)N(CCNC(=O)CCCCCCCCCCNC)CC(=O)NCC.
What is the InChIKey of prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate?
The InChIKey is FTEKYLVYRFUQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O5/c1-4-23-38-28(37)32-20-16-12-14-18-27(36)33(24-26(35)30-5-2)22-21-31-25(34)17-13-10-8-6-7-9-11-15-19-29-3/h4,29H,1,5-24H2,2-3H3,(H,30,35)(H,31,34)(H,32,37).
What are the key properties of prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate?
prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 539.76 g/mol, XLogP of 3.27, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59809074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).