(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

C40H39FN4O10 — CID 122455483

IUPAC(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
SMILESCOc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H39FN4O10/c1-54-34-18-30(31(41)14-22(34)19-42-20-33(47)28-10-12-32(46)37-29(28)11-13-35(48)45-37)38(50)44-26-16-25(17-26)43-36(49)21-55-27-9-5-8-24(15-27)40(53,39(51)52)23-6-3-2-4-7-23/h2-15,18,25-26,33,42,46-47,53H,16-17,19-21H2,1H3,(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t25?,26?,33-,40-/m0/s1
InChIKeyBMWMSNMSPKKPES-NASTWCDGSA-N
MW754.77 g/mol
LogP2.98
Rot. Bonds15

About (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

(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 (PubChem CID 122455483) has the molecular formula C40H39FN4O10 and a molecular weight of 754.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122455483
Molecular FormulaC40H39FN4O10
Molecular Weight754.77 g/mol
Exact Mass754.27
IUPAC Name(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
SMILESCOc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H39FN4O10/c1-54-34-18-30(31(41)14-22(34)19-42-20-33(47)28-10-12-32(46)37-29(28)11-13-35(48)45-37)38(50)44-26-16-25(17-26)43-36(49)21-55-27-9-5-8-24(15-27)40(53,39(51)52)23-6-3-2-4-7-23/h2-15,18,25-26,33,42,46-47,53H,16-17,19-21H2,1H3,(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t25?,26?,33-,40-/m0/s1
InChIKeyBMWMSNMSPKKPES-NASTWCDGSA-N
XLogP2.98
TPSA219.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 52.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
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-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
(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
(1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122461659
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
(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
(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
(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid
CID 122461749
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)C2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of (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?
The InChIKey is BMWMSNMSPKKPES-NASTWCDGSA-N. The full InChI is InChI=1S/C40H39FN4O10/c1-54-34-18-30(31(41)14-22(34)19-42-20-33(47)28-10-12-32(46)37-29(28)11-13-35(48)45-37)38(50)44-26-16-25(17-26)43-36(49)21-55-27-9-5-8-24(15-27)40(53,39(51)52)23-6-3-2-4-7-23/h2-15,18,25-26,33,42,46-47,53H,16-17,19-21H2,1H3,(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t25?,26?,33-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 754.77 g/mol, XLogP of 2.98, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122455483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).