disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate

C33H56N4Na2O8 — CID 153445996

IUPACdisodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate
SMILESCCCCCCCCCCCCCC(=O)C1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NCCNC.[Na+].[Na+]
InChIInChI=1S/C33H58N4O8.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-17-28(38)24-15-14-16-25(24)31(43)36-27(19-21-30(41)42)33(45)37-26(18-20-29(39)40)32(44)35-23-22-34-2;;/h24-27,34H,3-23H2,1-2H3,(H,35,44)(H,36,43)(H,37,45)(H,39,40)(H,41,42);;/q;2*+1/p-2
InChIKeySEOGEGRRWQUDGO-UHFFFAOYSA-L
MW682.81 g/mol
LogP-4.95
Rot. Bonds27

About disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate

disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate (PubChem CID 153445996) has the molecular formula C33H56N4Na2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate.

Molecular Properties

Compound Namedisodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate
PubChem CID153445996
Molecular FormulaC33H56N4Na2O8
Molecular Weight682.81 g/mol
Exact Mass682.39
IUPAC Namedisodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate
SMILESCCCCCCCCCCCCCC(=O)C1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NCCNC.[Na+].[Na+]
InChIInChI=1S/C33H58N4O8.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-17-28(38)24-15-14-16-25(24)31(43)36-27(19-21-30(41)42)33(45)37-26(18-20-29(39)40)32(44)35-23-22-34-2;;/h24-27,34H,3-23H2,1-2H3,(H,35,44)(H,36,43)(H,37,45)(H,39,40)(H,41,42);;/q;2*+1/p-2
InChIKeySEOGEGRRWQUDGO-UHFFFAOYSA-L
XLogP-4.95
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.81
LogP ≤ 5-4.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate with MolForge

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Related Compounds

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
CID 153428515
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate?
The IUPAC name of disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate (CID 153445996) is disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate.
What is the SMILES notation for disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate?
The canonical SMILES for disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate is CCCCCCCCCCCCCC(=O)C1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NCCNC.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate?
The InChIKey is SEOGEGRRWQUDGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H58N4O8.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-17-28(38)24-15-14-16-25(24)31(43)36-27(19-21-30(41)42)33(45)37-26(18-20-29(39)40)32(44)35-23-22-34-2;;/h24-27,34H,3-23H2,1-2H3,(H,35,44)(H,36,43)(H,37,45)(H,39,40)(H,41,42);;/q;2*+1/p-2.
What are the key properties of disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate?
disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate has a molecular weight of 682.81 g/mol, XLogP of -4.95, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-carboxylato-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-[(2-tetradecanoylcyclopentanecarbonyl)amino]pentanoate is sourced from PubChem (CID 153445996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).