(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'}

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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).