(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

C31H36FN3O4S — CID 100566939

IUPAC(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
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H36FN3O4S/c1-2-26(31(37)33-25-11-4-3-5-12-25)34(21-22-16-18-24(32)19-17-22)29(36)15-8-20-35-27-13-6-9-23-10-7-14-28(30(23)27)40(35,38)39/h6-7,9-10,13-14,16-19,25-26H,2-5,8,11-12,15,20-21H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyHVRXWUIDCHPFGC-SANMLTNESA-N
MW565.71 g/mol
LogP5.52
Rot. Bonds10

About (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

(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 (PubChem CID 100566939) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100566939
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name(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
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H36FN3O4S/c1-2-26(31(37)33-25-11-4-3-5-12-25)34(21-22-16-18-24(32)19-17-22)29(36)15-8-20-35-27-13-6-9-23-10-7-14-28(30(23)27)40(35,38)39/h6-7,9-10,13-14,16-19,25-26H,2-5,8,11-12,15,20-21H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyHVRXWUIDCHPFGC-SANMLTNESA-N
XLogP5.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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
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
(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-[(2R)-1-[[(2R)-butan-2-yl]amino]-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-[(4-fluorophenyl)methyl]butanamide
CID 100572323
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-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132679621
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
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 132621476
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
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
2-[(4-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-(2-methylpropyl)butanamide
CID 132739849
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133252738

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is HVRXWUIDCHPFGC-SANMLTNESA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-2-26(31(37)33-25-11-4-3-5-12-25)34(21-22-16-18-24(32)19-17-22)29(36)15-8-20-35-27-13-6-9-23-10-7-14-28(30(23)27)40(35,38)39/h6-7,9-10,13-14,16-19,25-26H,2-5,8,11-12,15,20-21H2,1H3,(H,33,37)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.71 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100566939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).