(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide

C57H105N5O6 — CID 176754710

IUPAC(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCOC)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCOC)C(=O)CCCCCCC/C=C\CCCCCCCC)C1CC1
InChIInChI=1S/C57H105N5O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52(63)61(46-48-67-4)54(50-38-39-50)56(65)58-42-44-60(3)45-43-59-57(66)55(51-40-41-51)62(47-49-68-5)53(64)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50-51,54-55H,6-19,24-49H2,1-5H3,(H,58,65)(H,59,66)/b22-20-,23-21-
InChIKeyMFSLBGYTUUBBQX-YEUCEMRASA-N
MW956.50 g/mol
LogP11.73
Rot. Bonds48

About (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide

(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide (PubChem CID 176754710) has the molecular formula C57H105N5O6 and a molecular weight of 956.50 g/mol. Its IUPAC name is (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
PubChem CID176754710
Molecular FormulaC57H105N5O6
Molecular Weight956.50 g/mol
Exact Mass955.81
IUPAC Name(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCOC)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCOC)C(=O)CCCCCCC/C=C\CCCCCCCC)C1CC1
InChIInChI=1S/C57H105N5O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52(63)61(46-48-67-4)54(50-38-39-50)56(65)58-42-44-60(3)45-43-59-57(66)55(51-40-41-51)62(47-49-68-5)53(64)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50-51,54-55H,6-19,24-49H2,1-5H3,(H,58,65)(H,59,66)/b22-20-,23-21-
InChIKeyMFSLBGYTUUBBQX-YEUCEMRASA-N
XLogP11.73
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.50
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
CID 176754805
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736
(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
CID 176754738
(9Z,12Z)-N-(2-aminoethyl)-N-[1-[2-[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 170100173
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
CID 170098795
(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
CID 170099165
(Z)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 101425299
(Z)-N,N-dimethyloctadec-9-enamide;phosphoric acid
CID 174485021
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide?
The IUPAC name of (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide (CID 176754710) is (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide.
What is the SMILES notation for (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide?
The canonical SMILES for (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCOC)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCOC)C(=O)CCCCCCC/C=C\CCCCCCCC)C1CC1.
What is the InChIKey of (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide?
The InChIKey is MFSLBGYTUUBBQX-YEUCEMRASA-N. The full InChI is InChI=1S/C57H105N5O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52(63)61(46-48-67-4)54(50-38-39-50)56(65)58-42-44-60(3)45-43-59-57(66)55(51-40-41-51)62(47-49-68-5)53(64)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50-51,54-55H,6-19,24-49H2,1-5H3,(H,58,65)(H,59,66)/b22-20-,23-21-.
What are the key properties of (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide?
(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide has a molecular weight of 956.50 g/mol, XLogP of 11.73, 48 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide is sourced from PubChem (CID 176754710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).