N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide

C30H42N4O7 — CID 91279906

IUPACN-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCCOC2C=C(C(C)=O)CC(N)C2NC(C)=O)cc1
InChIInChI=1S/C30H42N4O7/c1-19(35)16-25(38)13-10-22-8-11-24(12-9-22)34-29(40)7-4-6-28(39)32-14-5-15-41-27-18-23(20(2)36)17-26(31)30(27)33-21(3)37/h8-9,11-12,18,26-27,30H,4-7,10,13-17,31H2,1-3H3,(H,32,39)(H,33,37)(H,34,40)
InChIKeyWNQKAHMMJCLQQY-UHFFFAOYSA-N
MW570.69 g/mol
LogP1.92
Rot. Bonds17

About N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide

N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide (PubChem CID 91279906) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide.

Molecular Properties

Compound NameN-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide
PubChem CID91279906
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC NameN-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCCOC2C=C(C(C)=O)CC(N)C2NC(C)=O)cc1
InChIInChI=1S/C30H42N4O7/c1-19(35)16-25(38)13-10-22-8-11-24(12-9-22)34-29(40)7-4-6-28(39)32-14-5-15-41-27-18-23(20(2)36)17-26(31)30(27)33-21(3)37/h8-9,11-12,18,26-27,30H,4-7,10,13-17,31H2,1-3H3,(H,32,39)(H,33,37)(H,34,40)
InChIKeyWNQKAHMMJCLQQY-UHFFFAOYSA-N
XLogP1.92
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
CID 171556867
[6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 58481914
N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
CID 143668136
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 138455134
N'-(4-acetylphenyl)-N-[3-[4-methoxy-2-(methoxymethyl)butoxy]propyl]pentanediamide
CID 59567313
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
CID 70959234
N,3-bis(4-methylphenyl)propanamide
CID 19220434
N-[4-(chloromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 114299962

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The IUPAC name of N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide (CID 91279906) is N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide.
What is the SMILES notation for N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The canonical SMILES for N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide is CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCCOC2C=C(C(C)=O)CC(N)C2NC(C)=O)cc1.
What is the InChIKey of N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The InChIKey is WNQKAHMMJCLQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-19(35)16-25(38)13-10-22-8-11-24(12-9-22)34-29(40)7-4-6-28(39)32-14-5-15-41-27-18-23(20(2)36)17-26(31)30(27)33-21(3)37/h8-9,11-12,18,26-27,30H,4-7,10,13-17,31H2,1-3H3,(H,32,39)(H,33,37)(H,34,40).
What are the key properties of N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide has a molecular weight of 570.69 g/mol, XLogP of 1.92, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide is sourced from PubChem (CID 91279906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).