N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide

C34H48N4O6S — CID 67038084

IUPACN-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
SMILESCCCCN1C(=O)[C@@H](C(O)C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C34H48N4O6S/c1-3-4-20-38-31(33(40)35-30(34(38)41)32(39)26-8-6-5-7-9-26)25-18-21-37(22-19-25)23-24-10-14-28(15-11-24)44-29-16-12-27(13-17-29)36-45(2,42)43/h10-17,25-26,30-32,36,39H,3-9,18-23H2,1-2H3,(H,35,40)/t30-,31?,32?/m1/s1
InChIKeyQKGNJHNNMZCTDS-JFHKUKGMSA-N
MW640.85 g/mol
LogP4.50
Rot. Bonds12

About N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide

N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide (PubChem CID 67038084) has the molecular formula C34H48N4O6S and a molecular weight of 640.85 g/mol. Its IUPAC name is N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
PubChem CID67038084
Molecular FormulaC34H48N4O6S
Molecular Weight640.85 g/mol
Exact Mass640.33
IUPAC NameN-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
SMILESCCCCN1C(=O)[C@@H](C(O)C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C34H48N4O6S/c1-3-4-20-38-31(33(40)35-30(34(38)41)32(39)26-8-6-5-7-9-26)25-18-21-37(22-19-25)23-24-10-14-28(15-11-24)44-29-16-12-27(13-17-29)36-45(2,42)43/h10-17,25-26,30-32,36,39H,3-9,18-23H2,1-2H3,(H,35,40)/t30-,31?,32?/m1/s1
InChIKeyQKGNJHNNMZCTDS-JFHKUKGMSA-N
XLogP4.50
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.85
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide with MolForge

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Related Compounds

1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250121
(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
CID 67038452
1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250104
(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 142676947
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136099
N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride
CID 67037667
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-[4-(hydroxymethyl)phenoxy]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635502
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136001
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide (CID 67038084) is N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide is CCCCN1C(=O)[C@@H](C(O)C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The InChIKey is QKGNJHNNMZCTDS-JFHKUKGMSA-N. The full InChI is InChI=1S/C34H48N4O6S/c1-3-4-20-38-31(33(40)35-30(34(38)41)32(39)26-8-6-5-7-9-26)25-18-21-37(22-19-25)23-24-10-14-28(15-11-24)44-29-16-12-27(13-17-29)36-45(2,42)43/h10-17,25-26,30-32,36,39H,3-9,18-23H2,1-2H3,(H,35,40)/t30-,31?,32?/m1/s1.
What are the key properties of N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide has a molecular weight of 640.85 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67038084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).