(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide

C30H34N6O3 — CID 164619315

IUPAC(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
SMILESCCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C30H34N6O3/c1-4-5-9-25(35-29(38)22(15-31)27-17(2)33-24-12-11-19(37)14-20(24)27)28-32-16-26(34-28)21-13-18-8-6-7-10-23(18)36-30(21)39-3/h6-8,10-14,16,22,25,33,37H,4-5,9,15,31H2,1-3H3,(H,32,34)(H,35,38)/t22-,25+/m1/s1
InChIKeyJTWPJSNVYHZOPL-RDGATRHJSA-N
MW526.64 g/mol
LogP5.22
Rot. Bonds10

About (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide

(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide (PubChem CID 164619315) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
PubChem CID164619315
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
SMILESCCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C30H34N6O3/c1-4-5-9-25(35-29(38)22(15-31)27-17(2)33-24-12-11-19(37)14-20(24)27)28-32-16-26(34-28)21-13-18-8-6-7-10-23(18)36-30(21)39-3/h6-8,10-14,16,22,25,33,37H,4-5,9,15,31H2,1-3H3,(H,32,34)(H,35,38)/t22-,25+/m1/s1
InChIKeyJTWPJSNVYHZOPL-RDGATRHJSA-N
XLogP5.22
TPSA141.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The IUPAC name of (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide (CID 164619315) is (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide is CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The InChIKey is JTWPJSNVYHZOPL-RDGATRHJSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-4-5-9-25(35-29(38)22(15-31)27-17(2)33-24-12-11-19(37)14-20(24)27)28-32-16-26(34-28)21-13-18-8-6-7-10-23(18)36-30(21)39-3/h6-8,10-14,16,22,25,33,37H,4-5,9,15,31H2,1-3H3,(H,32,34)(H,35,38)/t22-,25+/m1/s1.
What are the key properties of (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
(2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide has a molecular weight of 526.64 g/mol, XLogP of 5.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide is sourced from PubChem (CID 164619315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).