[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C34H38N4O8 — CID 162791731

IUPAC[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
InChIInChI=1S/C34H38N4O8/c1-4-18(2)33(43)45-25-15-23-30(42)29-24(41)14-21(17-40)44-32(29)28(22(9-12-39)20-8-11-37-27(36)13-20)31(23)46-34(25,3)10-7-19-5-6-26(35)38-16-19/h4-6,8,11,13-14,16,22,25,39-40,42H,7,9-10,12,15,17H2,1-3H3,(H2,35,38)(H2,36,37)/b18-4-/t22-,25-,34+/m1/s1
InChIKeyXZZHKPNOMMHTQP-ZELMHVNASA-N
MW630.70 g/mol
LogP3.66
Rot. Bonds10

About [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162791731) has the molecular formula C34H38N4O8 and a molecular weight of 630.70 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID162791731
Molecular FormulaC34H38N4O8
Molecular Weight630.70 g/mol
Exact Mass630.27
IUPAC Name[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
InChIInChI=1S/C34H38N4O8/c1-4-18(2)33(43)45-25-15-23-30(42)29-24(41)14-21(17-40)44-32(29)28(22(9-12-39)20-8-11-37-27(36)13-20)31(23)46-34(25,3)10-7-19-5-6-26(35)38-16-19/h4-6,8,11,13-14,16,22,25,39-40,42H,7,9-10,12,15,17H2,1-3H3,(H2,35,38)(H2,36,37)/b18-4-/t22-,25-,34+/m1/s1
InChIKeyXZZHKPNOMMHTQP-ZELMHVNASA-N
XLogP3.66
TPSA204.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-pyridin-4-yl-2,3-dihydrochromen-4-one
CID 168271593
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one;hydrochloride
CID 145962962
3,5-Dihydroxy-2,2-dimethyl-9-pyridin-4-yl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983729
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
CID 145947060
1-(3,7-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 117598165
6-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methylxanthen-9-one
CID 24795287
1-[4-[(2-Amino-3-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 10990237
ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride
CID 20548790
7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20548791
5-Hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one
CID 42602893
(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304623
(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750294

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 162791731) is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1.
What is the InChIKey of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XZZHKPNOMMHTQP-ZELMHVNASA-N. The full InChI is InChI=1S/C34H38N4O8/c1-4-18(2)33(43)45-25-15-23-30(42)29-24(41)14-21(17-40)44-32(29)28(22(9-12-39)20-8-11-37-27(36)13-20)31(23)46-34(25,3)10-7-19-5-6-26(35)38-16-19/h4-6,8,11,13-14,16,22,25,39-40,42H,7,9-10,12,15,17H2,1-3H3,(H2,35,38)(H2,36,37)/b18-4-/t22-,25-,34+/m1/s1.
What are the key properties of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 630.70 g/mol, XLogP of 3.66, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).