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

C54H82N6O13 — CID 157331455

IUPAC2-[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
SMILESC=C.COOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)OCCOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CN)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C52H78N6O13.C2H4/c1-36(2)28-44(57-50(65)40(32-42(59)34-53)30-38-14-8-6-9-15-38)46(61)18-20-48(63)54-22-12-24-69-26-27-70-52(67)56-35-43(60)33-41(31-39-16-10-7-11-17-39)51(66)58-45(29-37(3)4)47(62)19-21-49(64)55-23-13-25-71-68-5;1-2/h6-11,14-17,36-37,40-41,44-45H,12-13,18-35,53H2,1-5H3,(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,66);1-2H2
InChIKeyBFIHBDWLPVWDLA-UHFFFAOYSA-N
MW1023.28 g/mol
LogP4.48
Rot. Bonds39

About 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

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 (PubChem CID 157331455) has the molecular formula C54H82N6O13 and a molecular weight of 1023.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157331455
Molecular FormulaC54H82N6O13
Molecular Weight1023.28 g/mol
Exact Mass1022.59
IUPAC Name2-[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
SMILESC=C.COOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)OCCOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CN)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C52H78N6O13.C2H4/c1-36(2)28-44(57-50(65)40(32-42(59)34-53)30-38-14-8-6-9-15-38)46(61)18-20-48(63)54-22-12-24-69-26-27-70-52(67)56-35-43(60)33-41(31-39-16-10-7-11-17-39)51(66)58-45(29-37(3)4)47(62)19-21-49(64)55-23-13-25-71-68-5;1-2/h6-11,14-17,36-37,40-41,44-45H,12-13,18-35,53H2,1-5H3,(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,66);1-2H2
InChIKeyBFIHBDWLPVWDLA-UHFFFAOYSA-N
XLogP4.48
TPSA276.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.28
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate
CID 157466990
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
CID 165015576
CID 165015576
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
[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
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide
CID 167243939
N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide
CID 157056295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.COOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)OCCOCCCNC(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CN)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BFIHBDWLPVWDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N6O13.C2H4/c1-36(2)28-44(57-50(65)40(32-42(59)34-53)30-38-14-8-6-9-15-38)46(61)18-20-48(63)54-22-12-24-69-26-27-70-52(67)56-35-43(60)33-41(31-39-16-10-7-11-17-39)51(66)58-45(29-37(3)4)47(62)19-21-49(64)55-23-13-25-71-68-5;1-2/h6-11,14-17,36-37,40-41,44-45H,12-13,18-35,53H2,1-5H3,(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,66);1-2H2.
What are the key properties of 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?
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 has a molecular weight of 1023.28 g/mol, XLogP of 4.48, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157331455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).