(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide

C28H55ClN6O2 — CID 58668214

IUPAC(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CNCl)C(=O)NCN1CCN(CNC)CC1
InChIInChI=1S/C28H55ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(36)33-26(23-32-29)28(37)31-25-35-21-19-34(20-22-35)24-30-2/h10-11,26,30,32H,3-9,12-25H2,1-2H3,(H,31,37)(H,33,36)/b11-10-/t26-/m0/s1
InChIKeyPFTSZBYLHDYDSS-SGAGCNABSA-N
MW543.24 g/mol
LogP4.12
Rot. Bonds23

About (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide (PubChem CID 58668214) has the molecular formula C28H55ClN6O2 and a molecular weight of 543.24 g/mol. Its IUPAC name is (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide
PubChem CID58668214
Molecular FormulaC28H55ClN6O2
Molecular Weight543.24 g/mol
Exact Mass542.41
IUPAC Name(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CNCl)C(=O)NCN1CCN(CNC)CC1
InChIInChI=1S/C28H55ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(36)33-26(23-32-29)28(37)31-25-35-21-19-34(20-22-35)24-30-2/h10-11,26,30,32H,3-9,12-25H2,1-2H3,(H,31,37)(H,33,36)/b11-10-/t26-/m0/s1
InChIKeyPFTSZBYLHDYDSS-SGAGCNABSA-N
XLogP4.12
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.24
LogP ≤ 54.12
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide
CID 58668201
chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide
CID 58668200
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
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
(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
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
CID 175579262
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide (CID 58668214) is (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CNCl)C(=O)NCN1CCN(CNC)CC1.
What is the InChIKey of (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide?
The InChIKey is PFTSZBYLHDYDSS-SGAGCNABSA-N. The full InChI is InChI=1S/C28H55ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(36)33-26(23-32-29)28(37)31-25-35-21-19-34(20-22-35)24-30-2/h10-11,26,30,32H,3-9,12-25H2,1-2H3,(H,31,37)(H,33,36)/b11-10-/t26-/m0/s1.
What are the key properties of (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide has a molecular weight of 543.24 g/mol, XLogP of 4.12, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-3-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxopropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 58668214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).