(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide

C17H30IN3O8 — CID 170258224

IUPAC(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide
SMILESCN1C[C@H](NC(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(=O)I
InChIInChI=1S/C17H30IN3O8/c1-21-7-9(5-10(21)17(18)29)20-14(26)4-2-3-13(25)19-6-11(23)15(27)16(28)12(24)8-22/h9-12,15-16,22-24,27-28H,2-8H2,1H3,(H,19,25)(H,20,26)/t9-,10+,11+,12-,15-,16-/m1/s1
InChIKeyMWYDDTKYXPBUDC-YRWVPOARSA-N
MW531.34 g/mol
LogP-3.14
Rot. Bonds12

About (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide

(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide (PubChem CID 170258224) has the molecular formula C17H30IN3O8 and a molecular weight of 531.34 g/mol. Its IUPAC name is (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide.

Molecular Properties

Compound Name(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide
PubChem CID170258224
Molecular FormulaC17H30IN3O8
Molecular Weight531.34 g/mol
Exact Mass531.11
IUPAC Name(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide
SMILESCN1C[C@H](NC(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(=O)I
InChIInChI=1S/C17H30IN3O8/c1-21-7-9(5-10(21)17(18)29)20-14(26)4-2-3-13(25)19-6-11(23)15(27)16(28)12(24)8-22/h9-12,15-16,22-24,27-28H,2-8H2,1H3,(H,19,25)(H,20,26)/t9-,10+,11+,12-,15-,16-/m1/s1
InChIKeyMWYDDTKYXPBUDC-YRWVPOARSA-N
XLogP-3.14
TPSA179.66 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 5-3.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide with MolForge

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Related Compounds

5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
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
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
(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
4,4-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
CID 155358754
N,2-dimethyl-N'-(2,3,4,5-tetrahydroxypentyl)pentanediamide
CID 176836986
(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
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[6-oxo-6-[[1-[6-oxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]piperidin-4-yl]amino]hexyl]piperidin-4-yl]benzamide
CID 157040602
potassium;carbanide;[1-carboxy-4-oxo-4-(2,3,4,5,6-pentahydroxyhexylamino)butyl]azanide
CID 172602423
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 72921123
(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
CID 146394062

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide?
The IUPAC name of (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide (CID 170258224) is (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide.
What is the SMILES notation for (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide?
The canonical SMILES for (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide is CN1C[C@H](NC(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(=O)I.
What is the InChIKey of (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide?
The InChIKey is MWYDDTKYXPBUDC-YRWVPOARSA-N. The full InChI is InChI=1S/C17H30IN3O8/c1-21-7-9(5-10(21)17(18)29)20-14(26)4-2-3-13(25)19-6-11(23)15(27)16(28)12(24)8-22/h9-12,15-16,22-24,27-28H,2-8H2,1H3,(H,19,25)(H,20,26)/t9-,10+,11+,12-,15-,16-/m1/s1.
What are the key properties of (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide?
(2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide has a molecular weight of 531.34 g/mol, XLogP of -3.14, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methyl-4-[[5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]pyrrolidine-2-carbonyl iodide is sourced from PubChem (CID 170258224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).