(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid

C30H38N4O10 — CID 162844091

IUPAC(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid
SMILESC/N=C(\N)NC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C30H38N4O10/c1-15(2)17(12-34-29(31)32-3)11-33-14-30(41)26(38)24(37)25(27(39)40)44-28(30)43-19-8-9-20-22(10-19)42-13-21(23(20)36)16-4-6-18(35)7-5-16/h4-10,13,15,17,24-26,28,33,35,37-38,41H,11-12,14H2,1-3H3,(H,39,40)(H3,31,32,34)/t17-,24+,25-,26-,28+,30-/m0/s1
InChIKeyCRBPVJDZJKPAFA-CQYDLMFKSA-N
MW614.65 g/mol
LogP0.20
Rot. Bonds11

About (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 162844091) has the molecular formula C30H38N4O10 and a molecular weight of 614.65 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid
PubChem CID162844091
Molecular FormulaC30H38N4O10
Molecular Weight614.65 g/mol
Exact Mass614.26
IUPAC Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid
SMILESC/N=C(\N)NC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C30H38N4O10/c1-15(2)17(12-34-29(31)32-3)11-33-14-30(41)26(38)24(37)25(27(39)40)44-28(30)43-19-8-9-20-22(10-19)42-13-21(23(20)36)16-4-6-18(35)7-5-16/h4-10,13,15,17,24-26,28,33,35,37-38,41H,11-12,14H2,1-3H3,(H,39,40)(H3,31,32,34)/t17-,24+,25-,26-,28+,30-/m0/s1
InChIKeyCRBPVJDZJKPAFA-CQYDLMFKSA-N
XLogP0.20
TPSA229.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
CID 163086179
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid
CID 162794287
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 162972379
6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 162794317
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(E,2R,3S)-3-[2-(methylamino)ethyl]-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 163132828
4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
CID 163151833
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(E,2R,3R)-3-methyl-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 163149384
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
CID 87127366
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid (CID 162844091) is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid is C/N=C(\N)NC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)C.
What is the InChIKey of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid?
The InChIKey is CRBPVJDZJKPAFA-CQYDLMFKSA-N. The full InChI is InChI=1S/C30H38N4O10/c1-15(2)17(12-34-29(31)32-3)11-33-14-30(41)26(38)24(37)25(27(39)40)44-28(30)43-19-8-9-20-22(10-19)42-13-21(23(20)36)16-4-6-18(35)7-5-16/h4-10,13,15,17,24-26,28,33,35,37-38,41H,11-12,14H2,1-3H3,(H,39,40)(H3,31,32,34)/t17-,24+,25-,26-,28+,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid?
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 614.65 g/mol, XLogP of 0.20, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162844091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).