acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene

C64H106N8O14 — CID 167551822

IUPACacetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene
SMILESC=C.CC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCOCCOCCCN.CC=O.CNCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCCOCCOCN
InChIInChI=1S/C31H50N4O7.C29H48N4O6.C2H4O.C2H4/c1-23(2)19-28(29(38)11-12-30(39)33-14-8-16-42-18-17-41-15-7-13-32)35-31(40)26(20-25-9-5-4-6-10-25)21-27(37)22-34-24(3)36;1-22(2)17-26(27(35)11-12-28(36)32-13-7-8-14-38-15-16-39-21-30)33-29(37)24(19-25(34)20-31-3)18-23-9-5-4-6-10-23;1-2-3;1-2/h4-6,9-10,23,26,28H,7-8,11-22,32H2,1-3H3,(H,33,39)(H,34,36)(H,35,40);4-6,9-10,22,24,26,31H,7-8,11-21,30H2,1-3H3,(H,32,36)(H,33,37);2H,1H3;1-2H2
InChIKeyCMTWYKZSPAINKQ-UHFFFAOYSA-N
MW1211.59 g/mol
LogP4.47
Rot. Bonds47

About acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene

acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene (PubChem CID 167551822) has the molecular formula C64H106N8O14 and a molecular weight of 1211.59 g/mol. Its IUPAC name is acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene.

Molecular Properties

Compound Nameacetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene
PubChem CID167551822
Molecular FormulaC64H106N8O14
Molecular Weight1211.59 g/mol
Exact Mass1210.78
IUPAC Nameacetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene
SMILESC=C.CC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCOCCOCCCN.CC=O.CNCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCCOCCOCN
InChIInChI=1S/C31H50N4O7.C29H48N4O6.C2H4O.C2H4/c1-23(2)19-28(29(38)11-12-30(39)33-14-8-16-42-18-17-41-15-7-13-32)35-31(40)26(20-25-9-5-4-6-10-25)21-27(37)22-34-24(3)36;1-22(2)17-26(27(35)11-12-28(36)32-13-7-8-14-38-15-16-39-21-30)33-29(37)24(19-25(34)20-31-3)18-23-9-5-4-6-10-23;1-2-3;1-2/h4-6,9-10,23,26,28H,7-8,11-22,32H2,1-3H3,(H,33,39)(H,34,36)(H,35,40);4-6,9-10,22,24,26,31H,7-8,11-21,30H2,1-3H3,(H,32,36)(H,33,37);2H,1H3;1-2H2
InChIKeyCMTWYKZSPAINKQ-UHFFFAOYSA-N
XLogP4.47
TPSA331.84 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.59
LogP ≤ 54.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene with MolForge

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Related Compounds

2-[3-[[5-[(5-amino-2-benzyl-4-oxopentanoyl)amino]-7-methyl-4-oxooctanoyl]amino]propoxy]ethyl N-[4-benzyl-5-[[2-methyl-8-(3-methylperoxypropylamino)-5,8-dioxooctan-4-yl]amino]-2,5-dioxopentyl]carbamate;ethene
CID 157331455
tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
CID 158516121
CID 165074544
CID 165074544
(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 118410546
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate
CID 164969158
N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
CID 159672010
benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 157159592
2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate
CID 160977294
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(6-hydrazinyl-6-oxohexyl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanamide
CID 71608586

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene?
The IUPAC name of acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene (CID 167551822) is acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene.
What is the SMILES notation for acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene?
The canonical SMILES for acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene is C=C.CC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCOCCOCCCN.CC=O.CNCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)NCCCCOCCOCN.
What is the InChIKey of acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene?
The InChIKey is CMTWYKZSPAINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O7.C29H48N4O6.C2H4O.C2H4/c1-23(2)19-28(29(38)11-12-30(39)33-14-8-16-42-18-17-41-15-7-13-32)35-31(40)26(20-25-9-5-4-6-10-25)21-27(37)22-34-24(3)36;1-22(2)17-26(27(35)11-12-28(36)32-13-7-8-14-38-15-16-39-21-30)33-29(37)24(19-25(34)20-31-3)18-23-9-5-4-6-10-23;1-2-3;1-2/h4-6,9-10,23,26,28H,7-8,11-22,32H2,1-3H3,(H,33,39)(H,34,36)(H,35,40);4-6,9-10,22,24,26,31H,7-8,11-21,30H2,1-3H3,(H,32,36)(H,33,37);2H,1H3;1-2H2.
What are the key properties of acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene?
acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene has a molecular weight of 1211.59 g/mol, XLogP of 4.47, 47 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene is sourced from PubChem (CID 167551822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).