2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide

C31H37N3O4S — CID 132626481

IUPAC2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H37N3O4S/c1-2-26(31(36)32-25-16-7-4-8-17-25)33(22-23-12-5-3-6-13-23)29(35)20-11-21-34-27-18-9-14-24-15-10-19-28(30(24)27)39(34,37)38/h3,5-6,9-10,12-15,18-19,25-26H,2,4,7-8,11,16-17,20-22H2,1H3,(H,32,36)
InChIKeyFZOVSTNQLOSORY-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.39
Rot. Bonds10

About 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide

2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 132626481) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID132626481
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H37N3O4S/c1-2-26(31(36)32-25-16-7-4-8-17-25)33(22-23-12-5-3-6-13-23)29(35)20-11-21-34-27-18-9-14-24-15-10-19-28(30(24)27)39(34,37)38/h3,5-6,9-10,12-15,18-19,25-26H,2,4,7-8,11,16-17,20-22H2,1H3,(H,32,36)
InChIKeyFZOVSTNQLOSORY-UHFFFAOYSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100546864
(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566939
(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100592088
(2R)-2-[(2-chlorophenyl)methyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100553533
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]butanamide
CID 100583905
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731411
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]butanamide
CID 132624192
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanamide
CID 133253685
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644476
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132676716
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide (CID 132626481) is 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is FZOVSTNQLOSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-2-26(31(36)32-25-16-7-4-8-17-25)33(22-23-12-5-3-6-13-23)29(35)20-11-21-34-27-18-9-14-24-15-10-19-28(30(24)27)39(34,37)38/h3,5-6,9-10,12-15,18-19,25-26H,2,4,7-8,11,16-17,20-22H2,1H3,(H,32,36).
What are the key properties of 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide?
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 547.72 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132626481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).