(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid

C21H31N5O4 — CID 70681420

IUPAC(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCOc1cc(NC(C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2ncccc2c1
InChIInChI=1S/C21H31N5O4/c1-14(6-3-10-24-21(29)25-11-5-8-17(22)20(27)28)26-18-13-16(30-2)12-15-7-4-9-23-19(15)18/h4,7,9,12-14,17,26H,3,5-6,8,10-11,22H2,1-2H3,(H,27,28)(H2,24,25,29)/t14?,17-/m1/s1
InChIKeyBVCLOIZGDGVBIS-FBMWCMRBSA-N
MW417.51 g/mol
LogP2.32
Rot. Bonds12

About (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid

(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid (PubChem CID 70681420) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
PubChem CID70681420
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCOc1cc(NC(C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2ncccc2c1
InChIInChI=1S/C21H31N5O4/c1-14(6-3-10-24-21(29)25-11-5-8-17(22)20(27)28)26-18-13-16(30-2)12-15-7-4-9-23-19(15)18/h4,7,9,12-14,17,26H,3,5-6,8,10-11,22H2,1-2H3,(H,27,28)(H2,24,25,29)/t14?,17-/m1/s1
InChIKeyBVCLOIZGDGVBIS-FBMWCMRBSA-N
XLogP2.32
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-amino-6-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]hexanoic acid
CID 71596352
(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 70687680
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122121
1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 135122058
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 71593216

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid (CID 70681420) is (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid is COc1cc(NC(C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2ncccc2c1.
What is the InChIKey of (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid?
The InChIKey is BVCLOIZGDGVBIS-FBMWCMRBSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-14(6-3-10-24-21(29)25-11-5-8-17(22)20(27)28)26-18-13-16(30-2)12-15-7-4-9-23-19(15)18/h4,7,9,12-14,17,26H,3,5-6,8,10-11,22H2,1-2H3,(H,27,28)(H2,24,25,29)/t14?,17-/m1/s1.
What are the key properties of (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid?
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 2.32, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 70681420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).