3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide

C18H28N2O10 — CID 177491562

IUPAC3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1OC
InChIInChI=1S/C18H28N2O10/c1-28-11-6-9(7-12(29-2)16(11)30-3)17(26)19-4-5-20-18(27)15(25)14(24)13(23)10(22)8-21/h6-7,10,13-15,21-25H,4-5,8H2,1-3H3,(H,19,26)(H,20,27)/t10-,13-,14+,15-/m1/s1
InChIKeyZHTSDPRCEDKUPB-QPKOPYBWSA-N
MW432.43 g/mol
LogP-3.01
Rot. Bonds12

About 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide (PubChem CID 177491562) has the molecular formula C18H28N2O10 and a molecular weight of 432.43 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
PubChem CID177491562
Molecular FormulaC18H28N2O10
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC Name3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1OC
InChIInChI=1S/C18H28N2O10/c1-28-11-6-9(7-12(29-2)16(11)30-3)17(26)19-4-5-20-18(27)15(25)14(24)13(23)10(22)8-21/h6-7,10,13-15,21-25H,4-5,8H2,1-3H3,(H,19,26)(H,20,27)/t10-,13-,14+,15-/m1/s1
InChIKeyZHTSDPRCEDKUPB-QPKOPYBWSA-N
XLogP-3.01
TPSA187.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
CID 177428132
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
N-(3-amino-2-hydroxy-3-oxopropyl)-3,4,5-trimethoxybenzamide
CID 107261003
2-methylpropyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570771
3,4,5-trimethoxy-N-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl]benzamide
CID 5133336
N-[2-(diethylcarbamoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108570778
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide (CID 177491562) is 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide is COc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The InChIKey is ZHTSDPRCEDKUPB-QPKOPYBWSA-N. The full InChI is InChI=1S/C18H28N2O10/c1-28-11-6-9(7-12(29-2)16(11)30-3)17(26)19-4-5-20-18(27)15(25)14(24)13(23)10(22)8-21/h6-7,10,13-15,21-25H,4-5,8H2,1-3H3,(H,19,26)(H,20,27)/t10-,13-,14+,15-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide has a molecular weight of 432.43 g/mol, XLogP of -3.01, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 177491562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).