N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

C32H51N3O5 — CID 176806783

IUPACN-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCCO)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H51N3O5/c1-18-7-10-32(34-17-18)19(2)29-25(40-32)14-24-22-6-5-20-13-21(35-28(39)16-27(38)33-11-12-36)8-9-30(20,3)23(22)15-26(37)31(24,29)4/h18-25,29,34,36H,5-17H2,1-4H3,(H,33,38)(H,35,39)/t18-,19-,20+,21?,22+,23-,24-,25-,29-,30-,31+,32+/m0/s1
InChIKeyICDWBGIWKLPMGG-PTURNGMJSA-N
MW557.78 g/mol
LogP3.17
Rot. Bonds5

About N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176806783) has the molecular formula C32H51N3O5 and a molecular weight of 557.78 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
PubChem CID176806783
Molecular FormulaC32H51N3O5
Molecular Weight557.78 g/mol
Exact Mass557.38
IUPAC NameN-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCCO)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H51N3O5/c1-18-7-10-32(34-17-18)19(2)29-25(40-32)14-24-22-6-5-20-13-21(35-28(39)16-27(38)33-11-12-36)8-9-30(20,3)23(22)15-26(37)31(24,29)4/h18-25,29,34,36H,5-17H2,1-4H3,(H,33,38)(H,35,39)/t18-,19-,20+,21?,22+,23-,24-,25-,29-,30-,31+,32+/m0/s1
InChIKeyICDWBGIWKLPMGG-PTURNGMJSA-N
XLogP3.17
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806983
N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806562
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176807277
N',N'-dimethyl-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176807052
3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176806708
3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176806650
N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176806780
N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
CID 176806971
N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806681
N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176807046
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807317
3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176807364

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The IUPAC name of N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (CID 176806783) is N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The canonical SMILES for N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCCO)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The InChIKey is ICDWBGIWKLPMGG-PTURNGMJSA-N. The full InChI is InChI=1S/C32H51N3O5/c1-18-7-10-32(34-17-18)19(2)29-25(40-32)14-24-22-6-5-20-13-21(35-28(39)16-27(38)33-11-12-36)8-9-30(20,3)23(22)15-26(37)31(24,29)4/h18-25,29,34,36H,5-17H2,1-4H3,(H,33,38)(H,35,39)/t18-,19-,20+,21?,22+,23-,24-,25-,29-,30-,31+,32+/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 557.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176806783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).