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

C66H126N8O8 — CID 161034387

IUPACtert-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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCN1CCN(CNC)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C36H70N6O4.C30H56N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)40-32(23-21-22-25-38-35(45)46-36(2,3)4)34(44)39-31-42-28-26-41(27-29-42)30-37-5;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(34)32-27(26(2)33)23-21-22-25-31-29(35)36-30(3,4)5/h13-14,32,37H,6-12,15-31H2,1-5H3,(H,38,45)(H,39,44)(H,40,43);13-14,27H,6-12,15-25H2,1-5H3,(H,31,35)(H,32,34)/b2*14-13-/t32-;27-/m00/s1
InChIKeyUABDITJZTSIDFG-JWOOFYSSSA-N
MW1159.78 g/mol
LogP13.86
Rot. Bonds48

About 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

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 (PubChem CID 161034387) has the molecular formula C66H126N8O8 and a molecular weight of 1159.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161034387
Molecular FormulaC66H126N8O8
Molecular Weight1159.78 g/mol
Exact Mass1158.97
IUPAC Nametert-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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCN1CCN(CNC)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C36H70N6O4.C30H56N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)40-32(23-21-22-25-38-35(45)46-36(2,3)4)34(44)39-31-42-28-26-41(27-29-42)30-37-5;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(34)32-27(26(2)33)23-21-22-25-31-29(35)36-30(3,4)5/h13-14,32,37H,6-12,15-31H2,1-5H3,(H,38,45)(H,39,44)(H,40,43);13-14,27H,6-12,15-25H2,1-5H3,(H,31,35)(H,32,34)/b2*14-13-/t32-;27-/m00/s1
InChIKeyUABDITJZTSIDFG-JWOOFYSSSA-N
XLogP13.86
TPSA199.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.78
LogP ≤ 513.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide
CID 58668201
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide
CID 58668200
(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide
CID 58668214
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
CID 91131220
(Z)-N-[6-amino-1-[3-(4-butylpiperazin-1-yl)propylamino]-1-oxohexan-2-yl]octadec-9-enamide;(Z)-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]octadec-9-enamide;tetrahydrochloride
CID 159629296
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCN1CCN(CNC)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of 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?
The InChIKey is UABDITJZTSIDFG-JWOOFYSSSA-N. The full InChI is InChI=1S/C36H70N6O4.C30H56N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)40-32(23-21-22-25-38-35(45)46-36(2,3)4)34(44)39-31-42-28-26-41(27-29-42)30-37-5;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(34)32-27(26(2)33)23-21-22-25-31-29(35)36-30(3,4)5/h13-14,32,37H,6-12,15-31H2,1-5H3,(H,38,45)(H,39,44)(H,40,43);13-14,27H,6-12,15-25H2,1-5H3,(H,31,35)(H,32,34)/b2*14-13-/t32-;27-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1159.78 g/mol, XLogP of 13.86, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161034387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).