N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide

C24H47N3O5 — CID 68620008

IUPACN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESCCCCNC(=O)C([C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCCCCCCCO)N1CCCC1
InChIInChI=1S/C24H47N3O5/c1-2-3-13-25-24(32)21(26-14-10-11-15-26)20-23(31)22(30)19(18-29)27(20)16-9-7-5-4-6-8-12-17-28/h19-23,28-31H,2-18H2,1H3,(H,25,32)/t19-,20-,21?,22-,23+/m1/s1
InChIKeyDBGIKKAORCAGIP-MKSZZOGSSA-N
MW457.66 g/mol
LogP0.86
Rot. Bonds16

About N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide

N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 68620008) has the molecular formula C24H47N3O5 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID68620008
Molecular FormulaC24H47N3O5
Molecular Weight457.66 g/mol
Exact Mass457.35
IUPAC NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESCCCCNC(=O)C([C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCCCCCCCO)N1CCCC1
InChIInChI=1S/C24H47N3O5/c1-2-3-13-25-24(32)21(26-14-10-11-15-26)20-23(31)22(30)19(18-29)27(20)16-9-7-5-4-6-8-12-17-28/h19-23,28-31H,2-18H2,1H3,(H,25,32)/t19-,20-,21?,22-,23+/m1/s1
InChIKeyDBGIKKAORCAGIP-MKSZZOGSSA-N
XLogP0.86
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-(1-butylpyrrolidin-2-yl)acetamide
CID 67190576
[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
CID 57360024
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
1-butyl-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 75069816
N-(8-hydroxyoctyl)-1-propylazetidine-2-carboxamide
CID 154672230
(2R,3S,4S,5S)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71484733
(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485656
methyl (2R)-1-(butylcarbamoyl)piperidine-2-carboxylate
CID 115536152

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide (CID 68620008) is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide is CCCCNC(=O)C([C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCCCCCCCO)N1CCCC1.
What is the InChIKey of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is DBGIKKAORCAGIP-MKSZZOGSSA-N. The full InChI is InChI=1S/C24H47N3O5/c1-2-3-13-25-24(32)21(26-14-10-11-15-26)20-23(31)22(30)19(18-29)27(20)16-9-7-5-4-6-8-12-17-28/h19-23,28-31H,2-18H2,1H3,(H,25,32)/t19-,20-,21?,22-,23+/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide?
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 457.66 g/mol, XLogP of 0.86, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 68620008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).