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

C29H34ClN3O4S — CID 132739849

IUPAC2-[(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
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C29H34ClN3O4S/c1-4-24(29(35)31-18-20(2)3)32(19-21-13-15-23(30)16-14-21)27(34)12-7-17-33-25-10-5-8-22-9-6-11-26(28(22)25)38(33,36)37/h5-6,8-11,13-16,20,24H,4,7,12,17-19H2,1-3H3,(H,31,35)
InChIKeyWSHLNRPCRSIWKD-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.36
Rot. Bonds11

About 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

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 (PubChem CID 132739849) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID132739849
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-[(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
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C29H34ClN3O4S/c1-4-24(29(35)31-18-20(2)3)32(19-21-13-15-23(30)16-14-21)27(34)12-7-17-33-25-10-5-8-22-9-6-11-26(28(22)25)38(33,36)37/h5-6,8-11,13-16,20,24H,4,7,12,17-19H2,1-3H3,(H,31,35)
InChIKeyWSHLNRPCRSIWKD-UHFFFAOYSA-N
XLogP5.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(2R)-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-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513268
(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
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
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
(2R)-N-[(2R)-butan-2-yl]-2-[(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)butanoyl]amino]butanamide
CID 100721923
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
(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-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566939
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is WSHLNRPCRSIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-4-24(29(35)31-18-20(2)3)32(19-21-13-15-23(30)16-14-21)27(34)12-7-17-33-25-10-5-8-22-9-6-11-26(28(22)25)38(33,36)37/h5-6,8-11,13-16,20,24H,4,7,12,17-19H2,1-3H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 556.13 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132739849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).