(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

C22H24N2O8 — CID 10527251

IUPAC(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cccc21
InChIInChI=1S/C22H24N2O8/c25-10-15(26)19(29)20(30)21(31)22(32)24-9-8-23-14-7-3-6-13-16(14)18(28)12-5-2-1-4-11(12)17(13)27/h1-7,15,19-21,23,25-26,29-31H,8-10H2,(H,24,32)/t15-,19-,20-,21-/m0/s1
InChIKeyXFHDSGNNIMJGAU-ZEWNOJEFSA-N
MW444.44 g/mol
LogP-1.57
Rot. Bonds9

About (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 10527251) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID10527251
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cccc21
InChIInChI=1S/C22H24N2O8/c25-10-15(26)19(29)20(30)21(31)22(32)24-9-8-23-14-7-3-6-13-16(14)18(28)12-5-2-1-4-11(12)17(13)27/h1-7,15,19-21,23,25-26,29-31H,8-10H2,(H,24,32)/t15-,19-,20-,21-/m0/s1
InChIKeyXFHDSGNNIMJGAU-ZEWNOJEFSA-N
XLogP-1.57
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-1.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
(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
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 67666979
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]-1,1-diphenylurea
CID 10624385
(2R,3S,4R,5R)-N-(2-fluorophenyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 72548624
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513203
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 10527251) is (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide is O=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cccc21.
What is the InChIKey of (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is XFHDSGNNIMJGAU-ZEWNOJEFSA-N. The full InChI is InChI=1S/C22H24N2O8/c25-10-15(26)19(29)20(30)21(31)22(32)24-9-8-23-14-7-3-6-13-16(14)18(28)12-5-2-1-4-11(12)17(13)27/h1-7,15,19-21,23,25-26,29-31H,8-10H2,(H,24,32)/t15-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 444.44 g/mol, XLogP of -1.57, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 10527251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).