tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate

C36H46N2O13 — CID 124894275

IUPACtert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H46N2O13/c1-16(2)13-19(34(47)51-36(5,6)7)37-32(45)25(17(3)4)38-33(46)31-29(43)28(42)30(44)35(50-31)49-23-15-22-24(27(41)26(23)40)20(39)14-21(48-22)18-11-9-8-10-12-18/h8-12,14-17,19,25,28-31,35,40-44H,13H2,1-7H3,(H,37,45)(H,38,46)/t19-,25-,28-,29+,30-,31-,35-/m1/s1
InChIKeyGOOFZOQDLIMARN-OWDRAJCWSA-N
MW714.77 g/mol
LogP2.07
Rot. Bonds11

About tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate

tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 124894275) has the molecular formula C36H46N2O13 and a molecular weight of 714.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID124894275
Molecular FormulaC36H46N2O13
Molecular Weight714.77 g/mol
Exact Mass714.30
IUPAC Nametert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H46N2O13/c1-16(2)13-19(34(47)51-36(5,6)7)37-32(45)25(17(3)4)38-33(46)31-29(43)28(42)30(44)35(50-31)49-23-15-22-24(27(41)26(23)40)20(39)14-21(48-22)18-11-9-8-10-12-18/h8-12,14-17,19,25,28-31,35,40-44H,13H2,1-7H3,(H,37,45)(H,38,46)/t19-,25-,28-,29+,30-,31-,35-/m1/s1
InChIKeyGOOFZOQDLIMARN-OWDRAJCWSA-N
XLogP2.07
TPSA234.32 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
disodium;cobalt(2+);bis((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid);octahydrate
CID 76902734
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
CID 166926994
(2S,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 155277019
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
7-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
CID 101234941
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528
(2S,3S,4R,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22524508
3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide
CID 163463379
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate (CID 124894275) is tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is GOOFZOQDLIMARN-OWDRAJCWSA-N. The full InChI is InChI=1S/C36H46N2O13/c1-16(2)13-19(34(47)51-36(5,6)7)37-32(45)25(17(3)4)38-33(46)31-29(43)28(42)30(44)35(50-31)49-23-15-22-24(27(41)26(23)40)20(39)14-21(48-22)18-11-9-8-10-12-18/h8-12,14-17,19,25,28-31,35,40-44H,13H2,1-7H3,(H,37,45)(H,38,46)/t19-,25-,28-,29+,30-,31-,35-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?
tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 714.77 g/mol, XLogP of 2.07, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 124894275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).