(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

C16H32N2O14 — CID 102513201

IUPAC(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
SMILESO=C(NCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H32N2O14/c19-3-5(21)7(23)9(25)11(27)13(29)15(31)17-1-2-18-16(32)14(30)12(28)10(26)8(24)6(22)4-20/h5-14,19-30H,1-4H2,(H,17,31)(H,18,32)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyXWAOHCUYNWIPIW-LOUZWEESSA-N
MW476.43 g/mol
LogP-9.19
Rot. Bonds15

About (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

(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 (PubChem CID 102513201) has the molecular formula C16H32N2O14 and a molecular weight of 476.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102513201
Molecular FormulaC16H32N2O14
Molecular Weight476.43 g/mol
Exact Mass476.19
IUPAC Name(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
SMILESO=C(NCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H32N2O14/c19-3-5(21)7(23)9(25)11(27)13(29)15(31)17-1-2-18-16(32)14(30)12(28)10(26)8(24)6(22)4-20/h5-14,19-30H,1-4H2,(H,17,31)(H,18,32)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyXWAOHCUYNWIPIW-LOUZWEESSA-N
XLogP-9.19
TPSA300.96 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.43
LogP ≤ 5-9.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide
CID 58210245
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (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?
The InChIKey is XWAOHCUYNWIPIW-LOUZWEESSA-N. The full InChI is InChI=1S/C16H32N2O14/c19-3-5(21)7(23)9(25)11(27)13(29)15(31)17-1-2-18-16(32)14(30)12(28)10(26)8(24)6(22)4-20/h5-14,19-30H,1-4H2,(H,17,31)(H,18,32)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.43 g/mol, XLogP of -9.19, 15 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102513201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).