N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide

C35H35N3O12 — CID 99710958

IUPACN-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
SMILESO=C1NC(=O)[C@](c2ccccc2)(c2ccccc2OCCCCNC(=O)c2cc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)N1
InChIInChI=1S/C35H35N3O12/c39-18-26-27(40)28(41)29(42)32(50-26)48-21-13-12-19-16-22(31(44)49-25(19)17-21)30(43)36-14-6-7-15-47-24-11-5-4-10-23(24)35(20-8-2-1-3-9-20)33(45)37-34(46)38-35/h1-5,8-13,16-17,26-29,32,39-42H,6-7,14-15,18H2,(H,36,43)(H2,37,38,45,46)/t26-,27+,28+,29-,32-,35+/m1/s1
InChIKeyRESQEYQRUVHAAG-XRMGDENASA-N
MW689.67 g/mol
LogP0.64
Rot. Bonds12

About N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide

N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide (PubChem CID 99710958) has the molecular formula C35H35N3O12 and a molecular weight of 689.67 g/mol. Its IUPAC name is N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
PubChem CID99710958
Molecular FormulaC35H35N3O12
Molecular Weight689.67 g/mol
Exact Mass689.22
IUPAC NameN-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
SMILESO=C1NC(=O)[C@](c2ccccc2)(c2ccccc2OCCCCNC(=O)c2cc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)N1
InChIInChI=1S/C35H35N3O12/c39-18-26-27(40)28(41)29(42)32(50-26)48-21-13-12-19-16-22(31(44)49-25(19)17-21)30(43)36-14-6-7-15-47-24-11-5-4-10-23(24)35(20-8-2-1-3-9-20)33(45)37-34(46)38-35/h1-5,8-13,16-17,26-29,32,39-42H,6-7,14-15,18H2,(H,36,43)(H2,37,38,45,46)/t26-,27+,28+,29-,32-,35+/m1/s1
InChIKeyRESQEYQRUVHAAG-XRMGDENASA-N
XLogP0.64
TPSA226.12 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 50.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide with MolForge

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Related Compounds

N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
CID 12876174
2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butyl]chromene-3-carboxamide
CID 54386661
2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
CID 156700342
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one
CID 90089271
2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid
CID 57200737
4-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
4-hydroxy-3-octoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?
The IUPAC name of N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide (CID 99710958) is N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?
The canonical SMILES for N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide is O=C1NC(=O)[C@](c2ccccc2)(c2ccccc2OCCCCNC(=O)c2cc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)N1.
What is the InChIKey of N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?
The InChIKey is RESQEYQRUVHAAG-XRMGDENASA-N. The full InChI is InChI=1S/C35H35N3O12/c39-18-26-27(40)28(41)29(42)32(50-26)48-21-13-12-19-16-22(31(44)49-25(19)17-21)30(43)36-14-6-7-15-47-24-11-5-4-10-23(24)35(20-8-2-1-3-9-20)33(45)37-34(46)38-35/h1-5,8-13,16-17,26-29,32,39-42H,6-7,14-15,18H2,(H,36,43)(H2,37,38,45,46)/t26-,27+,28+,29-,32-,35+/m1/s1.
What are the key properties of N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?
N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide has a molecular weight of 689.67 g/mol, XLogP of 0.64, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-4-yl]phenoxy]butyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide is sourced from PubChem (CID 99710958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).