2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid

C26H41N5O4 — CID 71596352

IUPAC2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid
SMILESCOc1cc(NC(C)CCCNC(=O)NCCCCC(N)C(=O)O)c2nc(C(C)(C)C)ccc2c1
InChIInChI=1S/C26H41N5O4/c1-17(9-8-14-29-25(34)28-13-7-6-10-20(27)24(32)33)30-21-16-19(35-5)15-18-11-12-22(26(2,3)4)31-23(18)21/h11-12,15-17,20,30H,6-10,13-14,27H2,1-5H3,(H,32,33)(H2,28,29,34)
InChIKeyUEEZLBSNGCWXAP-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.00
Rot. Bonds13

About 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid

2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid (PubChem CID 71596352) has the molecular formula C26H41N5O4 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid
PubChem CID71596352
Molecular FormulaC26H41N5O4
Molecular Weight487.65 g/mol
Exact Mass487.32
IUPAC Name2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid
SMILESCOc1cc(NC(C)CCCNC(=O)NCCCCC(N)C(=O)O)c2nc(C(C)(C)C)ccc2c1
InChIInChI=1S/C26H41N5O4/c1-17(9-8-14-29-25(34)28-13-7-6-10-20(27)24(32)33)30-21-16-19(35-5)15-18-11-12-22(26(2,3)4)31-23(18)21/h11-12,15-17,20,30H,6-10,13-14,27H2,1-5H3,(H,32,33)(H2,28,29,34)
InChIKeyUEEZLBSNGCWXAP-UHFFFAOYSA-N
XLogP4.00
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid with MolForge

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Related Compounds

2-amino-N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-3-methylbutanamide
CID 11373352
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride
CID 90664641
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 71594787
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 70687680
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
4-N-(2-chloro-6-methoxyquinolin-8-yl)pentane-1,4-diamine
CID 90672251
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122121
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid (CID 71596352) is 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid is COc1cc(NC(C)CCCNC(=O)NCCCCC(N)C(=O)O)c2nc(C(C)(C)C)ccc2c1.
What is the InChIKey of 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid?
The InChIKey is UEEZLBSNGCWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4/c1-17(9-8-14-29-25(34)28-13-7-6-10-20(27)24(32)33)30-21-16-19(35-5)15-18-11-12-22(26(2,3)4)31-23(18)21/h11-12,15-17,20,30H,6-10,13-14,27H2,1-5H3,(H,32,33)(H2,28,29,34).
What are the key properties of 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid?
2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid has a molecular weight of 487.65 g/mol, XLogP of 4.00, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 71596352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).