(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

C40H40N4O10 — CID 175040340

IUPAC(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
SMILESCOc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H40N4O10/c1-53-34-16-23(10-11-24(34)20-41-21-33(46)30-12-14-32(45)37-31(30)13-15-35(47)44-37)38(49)43-28-18-27(19-28)42-36(48)22-54-29-9-5-8-26(17-29)40(52,39(50)51)25-6-3-2-4-7-25/h2-17,27-28,33,41,45-46,52H,18-22H2,1H3,(H,42,48)(H,43,49)(H,44,47)(H,50,51)/t27?,28?,33-,40-/m0/s1
InChIKeyGQSPALKRASHTGM-ZUICFHAVSA-N
MW736.78 g/mol
LogP2.84
Rot. Bonds15

About (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

(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 (PubChem CID 175040340) has the molecular formula C40H40N4O10 and a molecular weight of 736.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175040340
Molecular FormulaC40H40N4O10
Molecular Weight736.78 g/mol
Exact Mass736.27
IUPAC Name(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
SMILESCOc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H40N4O10/c1-53-34-16-23(10-11-24(34)20-41-21-33(46)30-12-14-32(45)37-31(30)13-15-35(47)44-37)38(49)43-28-18-27(19-28)42-36(48)22-54-29-9-5-8-26(17-29)40(52,39(50)51)25-6-3-2-4-7-25/h2-17,27-28,33,41,45-46,52H,18-22H2,1H3,(H,42,48)(H,43,49)(H,44,47)(H,50,51)/t27?,28?,33-,40-/m0/s1
InChIKeyGQSPALKRASHTGM-ZUICFHAVSA-N
XLogP2.84
TPSA219.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.78
LogP ≤ 52.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122461848
(2S)-2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 122455483
(1-benzylpiperidin-4-yl)methyl (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-phenylacetate
CID 122455640
(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-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122461837
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122461590
(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
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
2-hydroxy-2-[3-[6-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyridazin-3-yl]phenyl]-2-phenylacetic acid
CID 155433166
(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-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid
CID 155433059
2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-phenylacetic acid
CID 155433194

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of (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?
The InChIKey is GQSPALKRASHTGM-ZUICFHAVSA-N. The full InChI is InChI=1S/C40H40N4O10/c1-53-34-16-23(10-11-24(34)20-41-21-33(46)30-12-14-32(45)37-31(30)13-15-35(47)44-37)38(49)43-28-18-27(19-28)42-36(48)22-54-29-9-5-8-26(17-29)40(52,39(50)51)25-6-3-2-4-7-25/h2-17,27-28,33,41,45-46,52H,18-22H2,1H3,(H,42,48)(H,43,49)(H,44,47)(H,50,51)/t27?,28?,33-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 736.78 g/mol, XLogP of 2.84, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175040340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).