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

C27H46N2O10 — CID 177428132

IUPAC3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
SMILESCCCCOc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OCCCC)c1OCCCC
InChIInChI=1S/C27H46N2O10/c1-4-7-12-37-20-15-18(16-21(38-13-8-5-2)25(20)39-14-9-6-3)26(35)28-10-11-29-27(36)24(34)23(33)22(32)19(31)17-30/h15-16,19,22-24,30-34H,4-14,17H2,1-3H3,(H,28,35)(H,29,36)/t19-,22-,23+,24-/m1/s1
InChIKeyZTMWZUIBCKSKRS-OUJCMCIWSA-N
MW558.67 g/mol
LogP0.51
Rot. Bonds21

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

3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide (PubChem CID 177428132) has the molecular formula C27H46N2O10 and a molecular weight of 558.67 g/mol. Its IUPAC name is 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
PubChem CID177428132
Molecular FormulaC27H46N2O10
Molecular Weight558.67 g/mol
Exact Mass558.32
IUPAC Name3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
SMILESCCCCOc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OCCCC)c1OCCCC
InChIInChI=1S/C27H46N2O10/c1-4-7-12-37-20-15-18(16-21(38-13-8-5-2)25(20)39-14-9-6-3)26(35)28-10-11-29-27(36)24(34)23(33)22(32)19(31)17-30/h15-16,19,22-24,30-34H,4-14,17H2,1-3H3,(H,28,35)(H,29,36)/t19-,22-,23+,24-/m1/s1
InChIKeyZTMWZUIBCKSKRS-OUJCMCIWSA-N
XLogP0.51
TPSA187.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 50.51
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-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
CID 177491562
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
(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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide (CID 177428132) is 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide is CCCCOc1cc(C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OCCCC)c1OCCCC.
What is the InChIKey of 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
The InChIKey is ZTMWZUIBCKSKRS-OUJCMCIWSA-N. The full InChI is InChI=1S/C27H46N2O10/c1-4-7-12-37-20-15-18(16-21(38-13-8-5-2)25(20)39-14-9-6-3)26(35)28-10-11-29-27(36)24(34)23(33)22(32)19(31)17-30/h15-16,19,22-24,30-34H,4-14,17H2,1-3H3,(H,28,35)(H,29,36)/t19-,22-,23+,24-/m1/s1.
What are the key properties of 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide?
3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide has a molecular weight of 558.67 g/mol, XLogP of 0.51, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tributoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 177428132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).