4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid

C24H40N2O10 — CID 154606960

IUPAC4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid
SMILESCCC(CC(CC(C)NC=O)C(=O)OCCOC(=O)C(CC(C)NC=O)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O10/c1-5-17(21(29)30)11-19(9-15(3)25-13-27)23(33)35-7-8-36-24(34)20(10-16(4)26-14-28)12-18(6-2)22(31)32/h13-20H,5-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyRDJICXDHGUABAV-UHFFFAOYSA-N
MW516.59 g/mol
LogP1.36
Rot. Bonds21

About 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid

4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid (PubChem CID 154606960) has the molecular formula C24H40N2O10 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid
PubChem CID154606960
Molecular FormulaC24H40N2O10
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid
SMILESCCC(CC(CC(C)NC=O)C(=O)OCCOC(=O)C(CC(C)NC=O)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O10/c1-5-17(21(29)30)11-19(9-15(3)25-13-27)23(33)35-7-8-36-24(34)20(10-16(4)26-14-28)12-18(6-2)22(31)32/h13-20H,5-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyRDJICXDHGUABAV-UHFFFAOYSA-N
XLogP1.36
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-2-ethylpentanoic acid
CID 172972827
N-(4-formamidopentan-2-yl)formamide
CID 174912100
N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
CID 123694728
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
N-[(2S)-butan-2-yl]formamide
CID 55285287
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
cyclobutane;2-(2-ethylbutanoyloxy)ethyl 2-ethylbutanoate
CID 67882707
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2-ethyl-4-fluoropentanoic acid
CID 142907671

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid (CID 154606960) is 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid is CCC(CC(CC(C)NC=O)C(=O)OCCOC(=O)C(CC(C)NC=O)CC(CC)C(=O)O)C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid?
The InChIKey is RDJICXDHGUABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O10/c1-5-17(21(29)30)11-19(9-15(3)25-13-27)23(33)35-7-8-36-24(34)20(10-16(4)26-14-28)12-18(6-2)22(31)32/h13-20H,5-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid?
4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid has a molecular weight of 516.59 g/mol, XLogP of 1.36, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid is sourced from PubChem (CID 154606960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).