N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide

C28H44N2O12 — CID 118017065

IUPACN-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide
SMILESC[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H44N2O12/c1-16-21(33)23(35)25(37)27(41-16)39-14-12-30(13-15-40-28-26(38)24(36)22(34)17(2)42-28)20(32)11-7-6-10-19(31)29-18-8-4-3-5-9-18/h3-5,8-9,16-17,21-28,33-38H,6-7,10-15H2,1-2H3,(H,29,31)/t16-,17-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1
InChIKeyGXYKGKVQEUJVLF-NHKUEAMKSA-N
MW600.66 g/mol
LogP-1.30
Rot. Bonds14

About N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide

N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide (PubChem CID 118017065) has the molecular formula C28H44N2O12 and a molecular weight of 600.66 g/mol. Its IUPAC name is N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide.

Molecular Properties

Compound NameN-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide
PubChem CID118017065
Molecular FormulaC28H44N2O12
Molecular Weight600.66 g/mol
Exact Mass600.29
IUPAC NameN-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide
SMILESC[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H44N2O12/c1-16-21(33)23(35)25(37)27(41-16)39-14-12-30(13-15-40-28-26(38)24(36)22(34)17(2)42-28)20(32)11-7-6-10-19(31)29-18-8-4-3-5-9-18/h3-5,8-9,16-17,21-28,33-38H,6-7,10-15H2,1-2H3,(H,29,31)/t16-,17-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1
InChIKeyGXYKGKVQEUJVLF-NHKUEAMKSA-N
XLogP-1.30
TPSA207.71 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide?
The IUPAC name of N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide (CID 118017065) is N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide.
What is the SMILES notation for N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide?
The canonical SMILES for N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide is C[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide?
The InChIKey is GXYKGKVQEUJVLF-NHKUEAMKSA-N. The full InChI is InChI=1S/C28H44N2O12/c1-16-21(33)23(35)25(37)27(41-16)39-14-12-30(13-15-40-28-26(38)24(36)22(34)17(2)42-28)20(32)11-7-6-10-19(31)29-18-8-4-3-5-9-18/h3-5,8-9,16-17,21-28,33-38H,6-7,10-15H2,1-2H3,(H,29,31)/t16-,17-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide?
N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide has a molecular weight of 600.66 g/mol, XLogP of -1.30, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide is sourced from PubChem (CID 118017065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).