tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine

C135H224N14O22 — CID 160812276

IUPACtris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine
SMILESC1CCCC1.C1CCNC1.C1CCNCC1.C1CNC1.C1CNC1.CC.CC.CC.CC.CC.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O
InChIInChI=1S/2C21H30N2O5.3C21H30N2O4.C5H11N.C5H10.C4H9N.2C3H7N.5C2H6/c2*1-27-21(26)23-19(20(24)25)10-11-28-17-12-14(13-17)6-8-16-9-7-15-4-2-3-5-18(15)22-16;3*1-14(24)22-20(21(25)26)10-11-27-18-12-15(13-18)6-8-17-9-7-16-4-2-3-5-19(16)23-17;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-4-3-1;5*1-2/h2*7,9,14,17,19H,2-6,8,10-13H2,1H3,(H,23,26)(H,24,25);3*7,9,15,18,20H,2-6,8,10-13H2,1H3,(H,22,24)(H,25,26);6H,1-5H2;1-5H2;5H,1-4H2;2*4H,1-3H2;5*1-2H3
InChIKeySELJWTWRRWVCBX-UHFFFAOYSA-N
MW2395.35 g/mol
LogP21.95
Rot. Bonds45

About tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine

tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine (PubChem CID 160812276) has the molecular formula C135H224N14O22 and a molecular weight of 2395.35 g/mol. Its IUPAC name is tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine.

Molecular Properties

Compound Nametris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine
PubChem CID160812276
Molecular FormulaC135H224N14O22
Molecular Weight2395.35 g/mol
Exact Mass2393.68
IUPAC Nametris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine
SMILESC1CCCC1.C1CCNC1.C1CCNCC1.C1CNC1.C1CNC1.CC.CC.CC.CC.CC.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O
InChIInChI=1S/2C21H30N2O5.3C21H30N2O4.C5H11N.C5H10.C4H9N.2C3H7N.5C2H6/c2*1-27-21(26)23-19(20(24)25)10-11-28-17-12-14(13-17)6-8-16-9-7-15-4-2-3-5-18(15)22-16;3*1-14(24)22-20(21(25)26)10-11-27-18-12-15(13-18)6-8-17-9-7-16-4-2-3-5-19(16)23-17;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-4-3-1;5*1-2/h2*7,9,14,17,19H,2-6,8,10-13H2,1H3,(H,23,26)(H,24,25);3*7,9,15,18,20H,2-6,8,10-13H2,1H3,(H,22,24)(H,25,26);6H,1-5H2;1-5H2;5H,1-4H2;2*4H,1-3H2;5*1-2H3
InChIKeySELJWTWRRWVCBX-UHFFFAOYSA-N
XLogP21.95
TPSA509.18 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002395.35
LogP ≤ 521.95
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Analyze tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine with MolForge

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Related Compounds

2-(2-methylpropoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 158766073
2-[(3-methyloxetane-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 158031009
(2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 161011469
methyl 2-(propan-2-yloxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate
CID 158515967
2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 157349113
2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146789861
(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 162048347
2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 160779568
(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 160527634
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 161224831

Frequently Asked Questions

What is the IUPAC name of tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine?
The IUPAC name of tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine (CID 160812276) is tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine.
What is the SMILES notation for tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine?
The canonical SMILES for tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine is C1CCCC1.C1CCNC1.C1CCNCC1.C1CNC1.C1CNC1.CC.CC.CC.CC.CC.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.CC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.COC(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.
What is the InChIKey of tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine?
The InChIKey is SELJWTWRRWVCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30N2O5.3C21H30N2O4.C5H11N.C5H10.C4H9N.2C3H7N.5C2H6/c2*1-27-21(26)23-19(20(24)25)10-11-28-17-12-14(13-17)6-8-16-9-7-15-4-2-3-5-18(15)22-16;3*1-14(24)22-20(21(25)26)10-11-27-18-12-15(13-18)6-8-17-9-7-16-4-2-3-5-19(16)23-17;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-4-3-1;5*1-2/h2*7,9,14,17,19H,2-6,8,10-13H2,1H3,(H,23,26)(H,24,25);3*7,9,15,18,20H,2-6,8,10-13H2,1H3,(H,22,24)(H,25,26);6H,1-5H2;1-5H2;5H,1-4H2;2*4H,1-3H2;5*1-2H3.
What are the key properties of tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine?
tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine has a molecular weight of 2395.35 g/mol, XLogP of 21.95, 45 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine is sourced from PubChem (CID 160812276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).