ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate

C26H41N3O3 — CID 159734899

IUPACethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
SMILESCCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@H]1NCC[C@@H]1C
InChIInChI=1S/C26H41N3O3/c1-3-32-26(31)23(29-25(30)24-19(2)17-18-27-24)14-8-6-4-5-7-12-21-16-15-20-11-9-10-13-22(20)28-21/h15-16,19,23-24,27H,3-14,17-18H2,1-2H3,(H,29,30)/t19-,23-,24-/m0/s1
InChIKeyWBKFNCZBODBRJT-IGKWTDBASA-N
MW443.63 g/mol
LogP3.89
Rot. Bonds12

About ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate

ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate (PubChem CID 159734899) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
PubChem CID159734899
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Nameethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
SMILESCCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@H]1NCC[C@@H]1C
InChIInChI=1S/C26H41N3O3/c1-3-32-26(31)23(29-25(30)24-19(2)17-18-27-24)14-8-6-4-5-7-12-21-16-15-20-11-9-10-13-22(20)28-21/h15-16,19,23-24,27H,3-14,17-18H2,1-2H3,(H,29,30)/t19-,23-,24-/m0/s1
InChIKeyWBKFNCZBODBRJT-IGKWTDBASA-N
XLogP3.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate 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

(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 152591909
methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 151650152
methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150655730
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
methyl 2-(propan-2-yloxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate
CID 158515967
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483582
(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483547
methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 157053292

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The IUPAC name of ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate (CID 159734899) is ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate is CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@H]1NCC[C@@H]1C.
What is the InChIKey of ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The InChIKey is WBKFNCZBODBRJT-IGKWTDBASA-N. The full InChI is InChI=1S/C26H41N3O3/c1-3-32-26(31)23(29-25(30)24-19(2)17-18-27-24)14-8-6-4-5-7-12-21-16-15-20-11-9-10-13-22(20)28-21/h15-16,19,23-24,27H,3-14,17-18H2,1-2H3,(H,29,30)/t19-,23-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate has a molecular weight of 443.63 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate is sourced from PubChem (CID 159734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).