[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate

C37H49FN4O7 — CID 146582145

IUPAC[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate
SMILESC=C(CC(CC)[C@@]1(C)OO[C@@]2(CCC[C@@H](c3ccc(OC(=O)N4CCC(N)CC4)cc3)C2)O1)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C37H49FN4O7/c1-4-29(23-25(2)41-33(43)8-6-20-40-34(44)27-9-13-30(38)14-10-27)36(3)47-37(49-48-36)19-5-7-28(24-37)26-11-15-32(16-12-26)46-35(45)42-21-17-31(39)18-22-42/h9-16,28-29,31H,2,4-8,17-24,39H2,1,3H3,(H,40,44)(H,41,43)/t28-,29?,36-,37-/m1/s1
InChIKeyJATOEZAHMRZFSO-YERZORMZSA-N
MW680.82 g/mol
LogP6.05
Rot. Bonds12

About [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate

[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate (PubChem CID 146582145) has the molecular formula C37H49FN4O7 and a molecular weight of 680.82 g/mol. Its IUPAC name is [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate
PubChem CID146582145
Molecular FormulaC37H49FN4O7
Molecular Weight680.82 g/mol
Exact Mass680.36
IUPAC Name[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate
SMILESC=C(CC(CC)[C@@]1(C)OO[C@@]2(CCC[C@@H](c3ccc(OC(=O)N4CCC(N)CC4)cc3)C2)O1)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C37H49FN4O7/c1-4-29(23-25(2)41-33(43)8-6-20-40-34(44)27-9-13-30(38)14-10-27)36(3)47-37(49-48-36)19-5-7-28(24-37)26-11-15-32(16-12-26)46-35(45)42-21-17-31(39)18-22-42/h9-16,28-29,31H,2,4-8,17-24,39H2,1,3H3,(H,40,44)(H,41,43)/t28-,29?,36-,37-/m1/s1
InChIKeyJATOEZAHMRZFSO-YERZORMZSA-N
XLogP6.05
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 137390075
CID 137390075
CID 157489798
CID 157489798
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluorobenzamide
CID 119373798
ethyl 4-[4-[(4-cyclohexylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610234
CID 167276426
CID 167276426
(4-fluorophenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372796
N-[4-[4-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluorobenzamide;hydrochloride
CID 119517736
CID 167563876
CID 167563876
CID 147085199
CID 147085199
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
4-fluoro-N-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]benzamide
CID 110903684
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611721

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate?
The IUPAC name of [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate (CID 146582145) is [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate.
What is the SMILES notation for [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate?
The canonical SMILES for [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate is C=C(CC(CC)[C@@]1(C)OO[C@@]2(CCC[C@@H](c3ccc(OC(=O)N4CCC(N)CC4)cc3)C2)O1)NC(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate?
The InChIKey is JATOEZAHMRZFSO-YERZORMZSA-N. The full InChI is InChI=1S/C37H49FN4O7/c1-4-29(23-25(2)41-33(43)8-6-20-40-34(44)27-9-13-30(38)14-10-27)36(3)47-37(49-48-36)19-5-7-28(24-37)26-11-15-32(16-12-26)46-35(45)42-21-17-31(39)18-22-42/h9-16,28-29,31H,2,4-8,17-24,39H2,1,3H3,(H,40,44)(H,41,43)/t28-,29?,36-,37-/m1/s1.
What are the key properties of [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate?
[4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate has a molecular weight of 680.82 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5R,7R)-3-[5-[4-[(4-fluorobenzoyl)amino]butanoylamino]hex-5-en-3-yl]-3-methyl-1,2,4-trioxaspiro[4.5]decan-7-yl]phenyl] 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 146582145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).