tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate

C29H55N3O4 — CID 146945145

IUPACtert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C29H55N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(33)32-25(27(30)34)22-20-21-24-31-28(35)36-29(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H2,30,34)(H,31,35)(H,32,33)/b13-12-
InChIKeyAHQNQOVKVPMMOH-SEYXRHQNSA-N
MW509.78 g/mol
LogP6.69
Rot. Bonds22

About tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate (PubChem CID 146945145) has the molecular formula C29H55N3O4 and a molecular weight of 509.78 g/mol. Its IUPAC name is tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
PubChem CID146945145
Molecular FormulaC29H55N3O4
Molecular Weight509.78 g/mol
Exact Mass509.42
IUPAC Nametert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C29H55N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(33)32-25(27(30)34)22-20-21-24-31-28(35)36-29(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H2,30,34)(H,31,35)(H,32,33)/b13-12-
InChIKeyAHQNQOVKVPMMOH-SEYXRHQNSA-N
XLogP6.69
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
CID 91131220
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl N-[(5S)-6-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate;tert-butyl N-[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]carbamate
CID 161034387
(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
CID 58668219
[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
CID 71591888
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate
CID 158077580
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate (CID 146945145) is tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is AHQNQOVKVPMMOH-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H55N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(33)32-25(27(30)34)22-20-21-24-31-28(35)36-29(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H2,30,34)(H,31,35)(H,32,33)/b13-12-.
What are the key properties of tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 509.78 g/mol, XLogP of 6.69, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 146945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).