potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate

C33H40KN3O12 — CID 23669909

IUPACpotassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate
SMILESCc1c(CC(=O)NCCCCCC(=O)NC[C@H]2O[C@@H](OC(Cc3ccc(O)cc3)C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c(=O)oc2cc(N)ccc12.[K+]
InChIInChI=1S/C33H41N3O12.K/c1-17-21-11-8-19(34)14-23(21)46-32(45)22(17)15-27(39)35-12-4-2-3-5-26(38)36-16-25-28(40)29(41)30(42)33(48-25)47-24(31(43)44)13-18-6-9-20(37)10-7-18;/h6-11,14,24-25,28-30,33,37,40-42H,2-5,12-13,15-16,34H2,1H3,(H,35,39)(H,36,38)(H,43,44);/q;+1/p-1/t24?,25-,28+,29+,30-,33-;/m1./s1
InChIKeyPMJBDLKUDLRUBG-KDZQJTTCSA-M
MW709.79 g/mol
LogP-4.09
Rot. Bonds15

About potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate

potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate (PubChem CID 23669909) has the molecular formula C33H40KN3O12 and a molecular weight of 709.79 g/mol. Its IUPAC name is potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namepotassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate
PubChem CID23669909
Molecular FormulaC33H40KN3O12
Molecular Weight709.79 g/mol
Exact Mass709.22
IUPAC Namepotassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate
SMILESCc1c(CC(=O)NCCCCCC(=O)NC[C@H]2O[C@@H](OC(Cc3ccc(O)cc3)C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c(=O)oc2cc(N)ccc12.[K+]
InChIInChI=1S/C33H41N3O12.K/c1-17-21-11-8-19(34)14-23(21)46-32(45)22(17)15-27(39)35-12-4-2-3-5-26(38)36-16-25-28(40)29(41)30(42)33(48-25)47-24(31(43)44)13-18-6-9-20(37)10-7-18;/h6-11,14,24-25,28-30,33,37,40-42H,2-5,12-13,15-16,34H2,1H3,(H,35,39)(H,36,38)(H,43,44);/q;+1/p-1/t24?,25-,28+,29+,30-,33-;/m1./s1
InChIKeyPMJBDLKUDLRUBG-KDZQJTTCSA-M
XLogP-4.09
TPSA253.94 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 5-4.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
CID 166082845
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
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2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 139600270
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
CID 73256145
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
CID 25007275
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide
CID 122483739
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate (CID 23669909) is potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate is Cc1c(CC(=O)NCCCCCC(=O)NC[C@H]2O[C@@H](OC(Cc3ccc(O)cc3)C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c(=O)oc2cc(N)ccc12.[K+].
What is the InChIKey of potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate?
The InChIKey is PMJBDLKUDLRUBG-KDZQJTTCSA-M. The full InChI is InChI=1S/C33H41N3O12.K/c1-17-21-11-8-19(34)14-23(21)46-32(45)22(17)15-27(39)35-12-4-2-3-5-26(38)36-16-25-28(40)29(41)30(42)33(48-25)47-24(31(43)44)13-18-6-9-20(37)10-7-18;/h6-11,14,24-25,28-30,33,37,40-42H,2-5,12-13,15-16,34H2,1H3,(H,35,39)(H,36,38)(H,43,44);/q;+1/p-1/t24?,25-,28+,29+,30-,33-;/m1./s1.
What are the key properties of potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate?
potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate has a molecular weight of 709.79 g/mol, XLogP of -4.09, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 23669909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).