(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide

C11H23N3O7 — CID 88892403

IUPAC(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide
SMILESNCCNCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C11H23N3O7/c12-1-2-13-3-4-14-11(21)10(20)9(19)8(18)7(17)6(16)5-15/h7-10,13,15,17-20H,1-5,12H2,(H,14,21)/t7-,8-,9+,10-/m1/s1
InChIKeyHRVDBYAZEPXHTH-DOLQZWNJSA-N
MW309.32 g/mol
LogP-5.34
Rot. Bonds11

About (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide

(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide (PubChem CID 88892403) has the molecular formula C11H23N3O7 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide.

Molecular Properties

Compound Name(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide
PubChem CID88892403
Molecular FormulaC11H23N3O7
Molecular Weight309.32 g/mol
Exact Mass309.15
IUPAC Name(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide
SMILESNCCNCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C11H23N3O7/c12-1-2-13-3-4-14-11(21)10(20)9(19)8(18)7(17)6(16)5-15/h7-10,13,15,17-20H,1-5,12H2,(H,14,21)/t7-,8-,9+,10-/m1/s1
InChIKeyHRVDBYAZEPXHTH-DOLQZWNJSA-N
XLogP-5.34
TPSA185.37 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.32
LogP ≤ 5-5.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88953763
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
(2R,3R)-7-[5-(5-aminopentylamino)pentylamino]-N-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-5,6-dihydroxy-4,7-dioxo-7-[5-[5-[[(5R,6R)-5,6,8-trihydroxy-4,7-dioxooctyl]amino]pentylamino]pentylamino]heptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentyl]-2,3-dihydroxy-4-oxoheptanamide
CID 123889453
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
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide?
The IUPAC name of (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide (CID 88892403) is (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide.
What is the SMILES notation for (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide?
The canonical SMILES for (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide is NCCNCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide?
The InChIKey is HRVDBYAZEPXHTH-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H23N3O7/c12-1-2-13-3-4-14-11(21)10(20)9(19)8(18)7(17)6(16)5-15/h7-10,13,15,17-20H,1-5,12H2,(H,14,21)/t7-,8-,9+,10-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide?
(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide has a molecular weight of 309.32 g/mol, XLogP of -5.34, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide is sourced from PubChem (CID 88892403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).