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

C30H31N3O11 — CID 54386661

IUPAC2-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
SMILESO=C1NC(=O)C(CCCCNC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)(c2ccccc2)C(=O)N1
InChIInChI=1S/C30H31N3O11/c34-14-20-21(35)22(36)23(37)24(43-20)16-9-8-15-12-18(26(39)44-19(15)13-16)25(38)31-11-5-4-10-30(17-6-2-1-3-7-17)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-24,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21+,22+,23-,24+/m1/s1
InChIKeyVDSAGZOIUBABKH-BAHGYDIPSA-N
MW609.59 g/mol
LogP-0.49
Rot. Bonds9

About 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

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 (PubChem CID 54386661) has the molecular formula C30H31N3O11 and a molecular weight of 609.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID54386661
Molecular FormulaC30H31N3O11
Molecular Weight609.59 g/mol
Exact Mass609.20
IUPAC Name2-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
SMILESO=C1NC(=O)C(CCCCNC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)(c2ccccc2)C(=O)N1
InChIInChI=1S/C30H31N3O11/c34-14-20-21(35)22(36)23(37)24(43-20)16-9-8-15-12-18(26(39)44-19(15)13-16)25(38)31-11-5-4-10-30(17-6-2-1-3-7-17)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-24,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21+,22+,23-,24+/m1/s1
InChIKeyVDSAGZOIUBABKH-BAHGYDIPSA-N
XLogP-0.49
TPSA224.73 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 5-0.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid
CID 88740330
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,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
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 118297625
7-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 88741644
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
2-oxo-N-[3-(2-phenylmorpholin-4-yl)propyl]chromene-3-carboxamide
CID 16892536
7-phenylmethoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 102017102
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 137424679
2-oxo-N-[(1-phenylcyclopropyl)methyl]chromene-3-carboxamide
CID 42145626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C(CCCCNC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)(c2ccccc2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is VDSAGZOIUBABKH-BAHGYDIPSA-N. The full InChI is InChI=1S/C30H31N3O11/c34-14-20-21(35)22(36)23(37)24(43-20)16-9-8-15-12-18(26(39)44-19(15)13-16)25(38)31-11-5-4-10-30(17-6-2-1-3-7-17)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-24,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21+,22+,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.59 g/mol, XLogP of -0.49, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).