(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

C31H46N2O10 — CID 162826456

IUPAC(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
SMILESCCN[C@H](CCC(=O)O)COc1cc([C@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O
InChIInChI=1S/C31H46N2O10/c1-4-33-22(7-10-30(37)38)17-41-29-13-21(12-28(40-3)31(29)39)26-15-23(35)14-24(43-26)8-5-20-6-9-25(36)27(11-20)42-18-32-16-19(2)34/h6,9,11-13,19,22-24,26,32-36,39H,4-5,7-8,10,14-18H2,1-3H3,(H,37,38)/t19-,22+,23-,24-,26+/m0/s1
InChIKeyJVPROPDTXHSATI-QYGDTQNPSA-N
MW606.71 g/mol
LogP2.85
Rot. Bonds18

About (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (PubChem CID 162826456) has the molecular formula C31H46N2O10 and a molecular weight of 606.71 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
PubChem CID162826456
Molecular FormulaC31H46N2O10
Molecular Weight606.71 g/mol
Exact Mass606.32
IUPAC Name(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
SMILESCCN[C@H](CCC(=O)O)COc1cc([C@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O
InChIInChI=1S/C31H46N2O10/c1-4-33-22(7-10-30(37)38)17-41-29-13-21(12-28(40-3)31(29)39)26-15-23(35)14-24(43-26)8-5-20-6-9-25(36)27(11-20)42-18-32-16-19(2)34/h6,9,11-13,19,22-24,26,32-36,39H,4-5,7-8,10,14-18H2,1-3H3,(H,37,38)/t19-,22+,23-,24-,26+/m0/s1
InChIKeyJVPROPDTXHSATI-QYGDTQNPSA-N
XLogP2.85
TPSA179.20 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 52.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid with MolForge

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Related Compounds

3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793823
2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
CID 163144695
(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793447
5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
CID 163099811
2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
CID 162833316
(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162874747
(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162866999
2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid
CID 163156305
1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid
CID 162954647
2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
CID 162918672
2-[3-[[3-[(2-amino-4-pyridinyl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162793833
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?
The IUPAC name of (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (CID 162826456) is (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?
The canonical SMILES for (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is CCN[C@H](CCC(=O)O)COc1cc([C@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O.
What is the InChIKey of (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?
The InChIKey is JVPROPDTXHSATI-QYGDTQNPSA-N. The full InChI is InChI=1S/C31H46N2O10/c1-4-33-22(7-10-30(37)38)17-41-29-13-21(12-28(40-3)31(29)39)26-15-23(35)14-24(43-26)8-5-20-6-9-25(36)27(11-20)42-18-32-16-19(2)34/h6,9,11-13,19,22-24,26,32-36,39H,4-5,7-8,10,14-18H2,1-3H3,(H,37,38)/t19-,22+,23-,24-,26+/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?
(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid has a molecular weight of 606.71 g/mol, XLogP of 2.85, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 162826456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).