prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate

C26H49N3O5 — CID 11634440

IUPACprop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
SMILESC=CCOC(=O)NCCCCCCCCCCCC(=O)NCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O5/c1-5-22-33-24(31)28-20-15-12-10-8-6-7-9-11-14-18-23(30)27-19-16-13-17-21-29-25(32)34-26(2,3)4/h5H,1,6-22H2,2-4H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyGAOFXBWWNDNTAT-UHFFFAOYSA-N
MW483.69 g/mol
LogP5.61
Rot. Bonds20

About prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate

prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate (PubChem CID 11634440) has the molecular formula C26H49N3O5 and a molecular weight of 483.69 g/mol. Its IUPAC name is prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
PubChem CID11634440
Molecular FormulaC26H49N3O5
Molecular Weight483.69 g/mol
Exact Mass483.37
IUPAC Nameprop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
SMILESC=CCOC(=O)NCCCCCCCCCCCC(=O)NCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O5/c1-5-22-33-24(31)28-20-15-12-10-8-6-7-9-11-14-18-23(30)27-19-16-13-17-21-29-25(32)34-26(2,3)4/h5H,1,6-22H2,2-4H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyGAOFXBWWNDNTAT-UHFFFAOYSA-N
XLogP5.61
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate?
The IUPAC name of prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate (CID 11634440) is prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate?
The canonical SMILES for prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate is C=CCOC(=O)NCCCCCCCCCCCC(=O)NCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate?
The InChIKey is GAOFXBWWNDNTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O5/c1-5-22-33-24(31)28-20-15-12-10-8-6-7-9-11-14-18-23(30)27-19-16-13-17-21-29-25(32)34-26(2,3)4/h5H,1,6-22H2,2-4H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate?
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate has a molecular weight of 483.69 g/mol, XLogP of 5.61, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate is sourced from PubChem (CID 11634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).