5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

C41H74N2O8 — CID 152753973

IUPAC5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H74N2O8/c1-40(2,3)50-37(47)24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-35(44)42-31-32-25-27-33(28-26-32)38(48)43-34(29-30-36(45)46)39(49)51-41(4,5)6/h32-34H,7-31H2,1-6H3,(H,42,44)(H,43,48)(H,45,46)
InChIKeyQIHKQJKEWWUIGB-UHFFFAOYSA-N
MW723.05 g/mol
LogP8.96
Rot. Bonds27

About 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (PubChem CID 152753973) has the molecular formula C41H74N2O8 and a molecular weight of 723.05 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
PubChem CID152753973
Molecular FormulaC41H74N2O8
Molecular Weight723.05 g/mol
Exact Mass722.54
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H74N2O8/c1-40(2,3)50-37(47)24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-35(44)42-31-32-25-27-33(28-26-32)38(48)43-34(29-30-36(45)46)39(49)51-41(4,5)6/h32-34H,7-31H2,1-6H3,(H,42,44)(H,43,48)(H,45,46)
InChIKeyQIHKQJKEWWUIGB-UHFFFAOYSA-N
XLogP8.96
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.05
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate
CID 91325216
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
CID 175185092
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(20-hydroxyicosanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 153356694
2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 86644529

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (CID 152753973) is 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The InChIKey is QIHKQJKEWWUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O8/c1-40(2,3)50-37(47)24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-35(44)42-31-32-25-27-33(28-26-32)38(48)43-34(29-30-36(45)46)39(49)51-41(4,5)6/h32-34H,7-31H2,1-6H3,(H,42,44)(H,43,48)(H,45,46).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid has a molecular weight of 723.05 g/mol, XLogP of 8.96, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 152753973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).