2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid

C40H48N4O8 — CID 71093439

IUPAC2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid
SMILESCC(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)(Oc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C40H48N4O8/c1-40(38(48)49,19-6-3-7-20-41-24-33(46)30-13-15-32(45)37-31(30)14-16-35(47)42-37)52-29-12-8-11-28(23-29)36(27-9-4-2-5-10-27)43-39(50)51-34-25-44-21-17-26(34)18-22-44/h2,4-5,8-16,23,26,33-34,36,41,45-46H,3,6-7,17-22,24-25H2,1H3,(H,42,47)(H,43,50)(H,48,49)/t33-,34-,36?,40?/m0/s1
InChIKeyNXEQBYUZFFSLCW-KNRHUDCMSA-N
MW712.84 g/mol
LogP5.25
Rot. Bonds16

About 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid

2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid (PubChem CID 71093439) has the molecular formula C40H48N4O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid
PubChem CID71093439
Molecular FormulaC40H48N4O8
Molecular Weight712.84 g/mol
Exact Mass712.35
IUPAC Name2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid
SMILESCC(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)(Oc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C40H48N4O8/c1-40(38(48)49,19-6-3-7-20-41-24-33(46)30-13-15-32(45)37-31(30)14-16-35(47)42-37)52-29-12-8-11-28(23-29)36(27-9-4-2-5-10-27)43-39(50)51-34-25-44-21-17-26(34)18-22-44/h2,4-5,8-16,23,26,33-34,36,41,45-46H,3,6-7,17-22,24-25H2,1H3,(H,42,47)(H,43,50)(H,48,49)/t33-,34-,36?,40?/m0/s1
InChIKeyNXEQBYUZFFSLCW-KNRHUDCMSA-N
XLogP5.25
TPSA173.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71256756
4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-2-methylpropanoate
CID 71256924
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate
CID 71113111
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate
CID 71257126
8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
CID 71256734
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate
CID 71113125
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 71257137
4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
CID 71093371
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]-5-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
CID 71093315
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200972
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 6-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
CID 71256934
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid
CID 135203613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid?
The IUPAC name of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid (CID 71093439) is 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid is CC(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)(Oc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid?
The InChIKey is NXEQBYUZFFSLCW-KNRHUDCMSA-N. The full InChI is InChI=1S/C40H48N4O8/c1-40(38(48)49,19-6-3-7-20-41-24-33(46)30-13-15-32(45)37-31(30)14-16-35(47)42-37)52-29-12-8-11-28(23-29)36(27-9-4-2-5-10-27)43-39(50)51-34-25-44-21-17-26(34)18-22-44/h2,4-5,8-16,23,26,33-34,36,41,45-46H,3,6-7,17-22,24-25H2,1H3,(H,42,47)(H,43,50)(H,48,49)/t33-,34-,36?,40?/m0/s1.
What are the key properties of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid?
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid has a molecular weight of 712.84 g/mol, XLogP of 5.25, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 71093439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).