2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

C35H38N4O9 — CID 122455753

IUPAC2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
SMILESO=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NCC(=O)N1CCC(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C35H38N4O9/c40-28-11-9-26(27-10-12-30(42)38-33(27)28)29(41)19-36-18-22-13-15-39(16-14-22)32(44)20-37-31(43)21-48-25-8-4-7-24(17-25)35(47,34(45)46)23-5-2-1-3-6-23/h1-12,17,22,29,36,40-41,47H,13-16,18-21H2,(H,37,43)(H,38,42)(H,45,46)
InChIKeyNLBOGAKXBYFWOW-UHFFFAOYSA-N
MW658.71 g/mol
LogP1.61
Rot. Bonds13

About 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455753) has the molecular formula C35H38N4O9 and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
PubChem CID122455753
Molecular FormulaC35H38N4O9
Molecular Weight658.71 g/mol
Exact Mass658.26
IUPAC Name2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
SMILESO=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NCC(=O)N1CCC(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C35H38N4O9/c40-28-11-9-26(27-10-12-30(42)38-33(27)28)29(41)19-36-18-22-13-15-39(16-14-22)32(44)20-37-31(43)21-48-25-8-4-7-24(17-25)35(47,34(45)46)23-5-2-1-3-6-23/h1-12,17,22,29,36,40-41,47H,13-16,18-21H2,(H,37,43)(H,38,42)(H,45,46)
InChIKeyNLBOGAKXBYFWOW-UHFFFAOYSA-N
XLogP1.61
TPSA201.52 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122461846
(2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455540
(2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455747
2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455831
2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 175042941
(2S)-2-hydroxy-2-[3-[2-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455535
(2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122461797
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
CID 135158595
(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455723
(2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 175040340
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158572

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?
The IUPAC name of 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122455753) is 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?
The canonical SMILES for 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NCC(=O)N1CCC(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1.
What is the InChIKey of 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?
The InChIKey is NLBOGAKXBYFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O9/c40-28-11-9-26(27-10-12-30(42)38-33(27)28)29(41)19-36-18-22-13-15-39(16-14-22)32(44)20-37-31(43)21-48-25-8-4-7-24(17-25)35(47,34(45)46)23-5-2-1-3-6-23/h1-12,17,22,29,36,40-41,47H,13-16,18-21H2,(H,37,43)(H,38,42)(H,45,46).
What are the key properties of 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?
2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 658.71 g/mol, XLogP of 1.61, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).