6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide

C37H61N7O8 — CID 135192569

IUPAC6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(C)(CC)C1CC(O)N(CCCCCC(=O)NCC(=O)NCC(=O)NC(C[C@@H]2C=CC=CC2)C(=O)NCC(=O)NCCCCCC(N)=O)C1=O
InChIInChI=1S/C37H61N7O8/c1-4-37(3,5-2)27-22-34(50)44(36(27)52)20-14-8-12-18-30(46)40-23-32(48)41-25-33(49)43-28(21-26-15-9-6-10-16-26)35(51)42-24-31(47)39-19-13-7-11-17-29(38)45/h6,9-10,15,26-28,34,50H,4-5,7-8,11-14,16-25H2,1-3H3,(H2,38,45)(H,39,47)(H,40,46)(H,41,48)(H,42,51)(H,43,49)/t26-,27?,28?,34?/m1/s1
InChIKeyGCBOQJCYANYFKI-AWPWUWIJSA-N
MW731.94 g/mol
LogP1.06
Rot. Bonds25

About 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide

6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide (PubChem CID 135192569) has the molecular formula C37H61N7O8 and a molecular weight of 731.94 g/mol. Its IUPAC name is 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

Compound Name6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide
PubChem CID135192569
Molecular FormulaC37H61N7O8
Molecular Weight731.94 g/mol
Exact Mass731.46
IUPAC Name6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(C)(CC)C1CC(O)N(CCCCCC(=O)NCC(=O)NCC(=O)NC(C[C@@H]2C=CC=CC2)C(=O)NCC(=O)NCCCCCC(N)=O)C1=O
InChIInChI=1S/C37H61N7O8/c1-4-37(3,5-2)27-22-34(50)44(36(27)52)20-14-8-12-18-30(46)40-23-32(48)41-25-33(49)43-28(21-26-15-9-6-10-16-26)35(51)42-24-31(47)39-19-13-7-11-17-29(38)45/h6,9-10,15,26-28,34,50H,4-5,7-8,11-14,16-25H2,1-3H3,(H2,38,45)(H,39,47)(H,40,46)(H,41,48)(H,42,51)(H,43,49)/t26-,27?,28?,34?/m1/s1
InChIKeyGCBOQJCYANYFKI-AWPWUWIJSA-N
XLogP1.06
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 138527740
N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
CID 134409147
N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 163910303
4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide
CID 163491657
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170265466
N'-docosyldocosanediamide
CID 91257562
hexadecanamide;N-octadecyloctadecanamide
CID 174792473
22-(docosanoylamino)docosanamide
CID 90926402
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
N'-octylhexanediamide
CID 18377759
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide?
The IUPAC name of 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide (CID 135192569) is 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide.
What is the SMILES notation for 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide?
The canonical SMILES for 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide is CCC(C)(CC)C1CC(O)N(CCCCCC(=O)NCC(=O)NCC(=O)NC(C[C@@H]2C=CC=CC2)C(=O)NCC(=O)NCCCCCC(N)=O)C1=O.
What is the InChIKey of 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide?
The InChIKey is GCBOQJCYANYFKI-AWPWUWIJSA-N. The full InChI is InChI=1S/C37H61N7O8/c1-4-37(3,5-2)27-22-34(50)44(36(27)52)20-14-8-12-18-30(46)40-23-32(48)41-25-33(49)43-28(21-26-15-9-6-10-16-26)35(51)42-24-31(47)39-19-13-7-11-17-29(38)45/h6,9-10,15,26-28,34,50H,4-5,7-8,11-14,16-25H2,1-3H3,(H2,38,45)(H,39,47)(H,40,46)(H,41,48)(H,42,51)(H,43,49)/t26-,27?,28?,34?/m1/s1.
What are the key properties of 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide?
6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 731.94 g/mol, XLogP of 1.06, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 135192569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).