N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H30ClN3O4S — CID 100697130

IUPACN-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H30ClN3O4S/c1-33-31(37)27(20-22-10-3-2-4-11-22)34(21-24-12-5-6-15-25(24)32)29(36)18-9-19-35-26-16-7-13-23-14-8-17-28(30(23)26)40(35,38)39/h2-8,10-17,27H,9,18-21H2,1H3,(H,33,37)/t27-/m1/s1
InChIKeyBLVUTZUFZYABFU-HHHXNRCGSA-N
MW576.12 g/mol
LogP5.17
Rot. Bonds10

About N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100697130) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100697130
Molecular FormulaC31H30ClN3O4S
Molecular Weight576.12 g/mol
Exact Mass575.16
IUPAC NameN-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C31H30ClN3O4S/c1-33-31(37)27(20-22-10-3-2-4-11-22)34(21-24-12-5-6-15-25(24)32)29(36)18-9-19-35-26-16-7-13-23-14-8-17-28(30(23)26)40(35,38)39/h2-8,10-17,27H,9,18-21H2,1H3,(H,33,37)/t27-/m1/s1
InChIKeyBLVUTZUFZYABFU-HHHXNRCGSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide with MolForge

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Related Compounds

N-[(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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133171422
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(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)butanamide
CID 133221032
N-[(2,6-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)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100543643
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)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173797
(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-propylbutanamide
CID 100568341
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-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100744543
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
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
(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
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-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632640
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)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132685111
N-[1-(tert-butylamino)-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 133147303

Frequently Asked Questions

What is the IUPAC name of N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100697130) is N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is BLVUTZUFZYABFU-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-33-31(37)27(20-22-10-3-2-4-11-22)34(21-24-12-5-6-15-25(24)32)29(36)18-9-19-35-26-16-7-13-23-14-8-17-28(30(23)26)40(35,38)39/h2-8,10-17,27H,9,18-21H2,1H3,(H,33,37)/t27-/m1/s1.
What are the key properties of N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 576.12 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100697130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).