2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid

C36H50Cl4N2O4 — CID 58107663

IUPAC2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
SMILESO=C(CCCc1ccc(C(CCCl)CCCl)cc1)NCCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C36H50Cl4N2O4/c37-22-18-31(19-23-38)29-14-10-27(11-15-29)5-3-8-34(43)41-26-2-1-7-33(36(45)46)42-35(44)9-4-6-28-12-16-30(17-13-28)32(20-24-39)21-25-40/h10-17,31-33H,1-9,18-26H2,(H,41,43)(H,42,44)(H,45,46)
InChIKeyWZYCYOBKRXBHDQ-UHFFFAOYSA-N
MW716.62 g/mol
LogP8.57
Rot. Bonds25

About 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid

2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid (PubChem CID 58107663) has the molecular formula C36H50Cl4N2O4 and a molecular weight of 716.62 g/mol. Its IUPAC name is 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
PubChem CID58107663
Molecular FormulaC36H50Cl4N2O4
Molecular Weight716.62 g/mol
Exact Mass714.25
IUPAC Name2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
SMILESO=C(CCCc1ccc(C(CCCl)CCCl)cc1)NCCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C36H50Cl4N2O4/c37-22-18-31(19-23-38)29-14-10-27(11-15-29)5-3-8-34(43)41-26-2-1-7-33(36(45)46)42-35(44)9-4-6-28-12-16-30(17-13-28)32(20-24-39)21-25-40/h10-17,31-33H,1-9,18-26H2,(H,41,43)(H,42,44)(H,45,46)
InChIKeyWZYCYOBKRXBHDQ-UHFFFAOYSA-N
XLogP8.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.62
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
CID 58078462
4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
CID 89147243
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 166632398
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
CID 158191606

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid?
The IUPAC name of 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid (CID 58107663) is 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid.
What is the SMILES notation for 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid?
The canonical SMILES for 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid is O=C(CCCc1ccc(C(CCCl)CCCl)cc1)NCCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid?
The InChIKey is WZYCYOBKRXBHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50Cl4N2O4/c37-22-18-31(19-23-38)29-14-10-27(11-15-29)5-3-8-34(43)41-26-2-1-7-33(36(45)46)42-35(44)9-4-6-28-12-16-30(17-13-28)32(20-24-39)21-25-40/h10-17,31-33H,1-9,18-26H2,(H,41,43)(H,42,44)(H,45,46).
What are the key properties of 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid?
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid has a molecular weight of 716.62 g/mol, XLogP of 8.57, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid is sourced from PubChem (CID 58107663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).