4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide

C38H54N4O7 — CID 10009756

IUPAC4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NCC(C)(C)C)cc3OC)cc1)CC2
InChIInChI=1S/C38H54N4O7/c1-6-7-18-42-35(45)32(33(43)27-14-21-48-22-15-27)40-36(46)38(42)16-19-41(20-17-38)24-26-8-11-29(12-9-26)49-30-13-10-28(23-31(30)47-5)34(44)39-25-37(2,3)4/h8-13,23,27,32-33,43H,6-7,14-22,24-25H2,1-5H3,(H,39,44)(H,40,46)/t32-,33-/m1/s1
InChIKeyIMPMVRWIADSZNZ-CZNDPXEESA-N
MW678.87 g/mol
LogP4.51
Rot. Bonds12

About 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide

4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide (PubChem CID 10009756) has the molecular formula C38H54N4O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide
PubChem CID10009756
Molecular FormulaC38H54N4O7
Molecular Weight678.87 g/mol
Exact Mass678.40
IUPAC Name4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NCC(C)(C)C)cc3OC)cc1)CC2
InChIInChI=1S/C38H54N4O7/c1-6-7-18-42-35(45)32(33(43)27-14-21-48-22-15-27)40-36(46)38(42)16-19-41(20-17-38)24-26-8-11-29(12-9-26)49-30-13-10-28(23-31(30)47-5)34(44)39-25-37(2,3)4/h8-13,23,27,32-33,43H,6-7,14-22,24-25H2,1-5H3,(H,39,44)(H,40,46)/t32-,33-/m1/s1
InChIKeyIMPMVRWIADSZNZ-CZNDPXEESA-N
XLogP4.51
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.87
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide
CID 69495159
4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid
CID 11758393
N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide
CID 69495089
4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide
CID 69495203
4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N,N-dimethylbenzamide
CID 69495185
4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid
CID 58980765
4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 22135988
4-[4-[[(3R)-1-butyl-3-[(R)-cyclobutyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56661524
4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid
CID 69495136
4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56678574
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 22136163

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide?
The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide (CID 10009756) is 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide?
The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide is CCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NCC(C)(C)C)cc3OC)cc1)CC2.
What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide?
The InChIKey is IMPMVRWIADSZNZ-CZNDPXEESA-N. The full InChI is InChI=1S/C38H54N4O7/c1-6-7-18-42-35(45)32(33(43)27-14-21-48-22-15-27)40-36(46)38(42)16-19-41(20-17-38)24-26-8-11-29(12-9-26)49-30-13-10-28(23-31(30)47-5)34(44)39-25-37(2,3)4/h8-13,23,27,32-33,43H,6-7,14-22,24-25H2,1-5H3,(H,39,44)(H,40,46)/t32-,33-/m1/s1.
What are the key properties of 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide?
4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide has a molecular weight of 678.87 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide is sourced from PubChem (CID 10009756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).