(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide

C15H29NO7 — CID 57034112

IUPAC(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide
SMILESCCCCCC(C)NC(=O)[C@]1(O)[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-4-5-6-7-9(2)16-13(20)15(21)12(19)11(18)10(8-17)23-14(15)22-3/h9-12,14,17-19,21H,4-8H2,1-3H3,(H,16,20)/t9?,10-,11-,12+,14+,15+/m1/s1
InChIKeyZKOPLXHNPNLIFT-MIEBRXEUSA-N
MW335.40 g/mol
LogP-1.11
Rot. Bonds8

About (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide

(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide (PubChem CID 57034112) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide
PubChem CID57034112
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide
SMILESCCCCCC(C)NC(=O)[C@]1(O)[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-4-5-6-7-9(2)16-13(20)15(21)12(19)11(18)10(8-17)23-14(15)22-3/h9-12,14,17-19,21H,4-8H2,1-3H3,(H,16,20)/t9?,10-,11-,12+,14+,15+/m1/s1
InChIKeyZKOPLXHNPNLIFT-MIEBRXEUSA-N
XLogP-1.11
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide?
The IUPAC name of (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide (CID 57034112) is (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide?
The canonical SMILES for (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide is CCCCCC(C)NC(=O)[C@]1(O)[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide?
The InChIKey is ZKOPLXHNPNLIFT-MIEBRXEUSA-N. The full InChI is InChI=1S/C15H29NO7/c1-4-5-6-7-9(2)16-13(20)15(21)12(19)11(18)10(8-17)23-14(15)22-3/h9-12,14,17-19,21H,4-8H2,1-3H3,(H,16,20)/t9?,10-,11-,12+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide?
(2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide has a molecular weight of 335.40 g/mol, XLogP of -1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-N-heptan-2-yl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-3-carboxamide is sourced from PubChem (CID 57034112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).