(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

C23H45N3O15 — CID 91597502

IUPAC(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
SMILESC[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C23H45N3O15/c1-10(2-4-16(33)24-6-12(29)18(35)20(37)14(31)8-27)22(39)26-11(23(40)41)3-5-17(34)25-7-13(30)19(36)21(38)15(32)9-28/h10-15,18-22,26-32,35-39H,2-9H2,1H3,(H,24,33)(H,25,34)(H,40,41)/t10-,11-,12+,13-,14-,15+,18-,19+,20-,21+,22+/m0/s1
InChIKeyJPDDGBMCRIYIDB-TXFMVZHVSA-N
MW603.62 g/mol
LogP-7.35
Rot. Bonds22

About (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (PubChem CID 91597502) has the molecular formula C23H45N3O15 and a molecular weight of 603.62 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
PubChem CID91597502
Molecular FormulaC23H45N3O15
Molecular Weight603.62 g/mol
Exact Mass603.29
IUPAC Name(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
SMILESC[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C23H45N3O15/c1-10(2-4-16(33)24-6-12(29)18(35)20(37)14(31)8-27)22(39)26-11(23(40)41)3-5-17(34)25-7-13(30)19(36)21(38)15(32)9-28/h10-15,18-22,26-32,35-39H,2-9H2,1H3,(H,24,33)(H,25,34)(H,40,41)/t10-,11-,12+,13-,14-,15+,18-,19+,20-,21+,22+/m0/s1
InChIKeyJPDDGBMCRIYIDB-TXFMVZHVSA-N
XLogP-7.35
TPSA330.06 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 5-7.35
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 91616464
N,2-dimethyl-N'-(2,3,4,5-tetrahydroxypentyl)pentanediamide
CID 176836986
potassium;carbanide;[1-carboxy-4-oxo-4-(2,3,4,5,6-pentahydroxyhexylamino)butyl]azanide
CID 172602423
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
4,4-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
CID 155358754
5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
CID 166731705
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
ethane;5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 171849271
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 177094516
(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 102123541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (CID 91597502) is (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid is C[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The InChIKey is JPDDGBMCRIYIDB-TXFMVZHVSA-N. The full InChI is InChI=1S/C23H45N3O15/c1-10(2-4-16(33)24-6-12(29)18(35)20(37)14(31)8-27)22(39)26-11(23(40)41)3-5-17(34)25-7-13(30)19(36)21(38)15(32)9-28/h10-15,18-22,26-32,35-39H,2-9H2,1H3,(H,24,33)(H,25,34)(H,40,41)/t10-,11-,12+,13-,14-,15+,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid has a molecular weight of 603.62 g/mol, XLogP of -7.35, 22 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid is sourced from PubChem (CID 91597502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).