(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

C29H40BrN5O6S — CID 138723472

IUPAC(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCOc1cc(Br)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC
InChIInChI=1S/C29H40BrN5O6S/c1-18-11-12-21(42(38,39)35(2)3)16-23(18)32-28(37)24(13-19-9-7-6-8-10-19)33-29(31)34-27(36)15-20-14-25(40-4)26(41-5)17-22(20)30/h11-12,14,16-17,19,24H,6-10,13,15H2,1-5H3,(H,32,37)(H3,31,33,34,36)/t24-/m1/s1
InChIKeyVRLXZTCENARZMR-XMMPIXPASA-N
MW666.64 g/mol
LogP3.98
Rot. Bonds11

About (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (PubChem CID 138723472) has the molecular formula C29H40BrN5O6S and a molecular weight of 666.64 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
PubChem CID138723472
Molecular FormulaC29H40BrN5O6S
Molecular Weight666.64 g/mol
Exact Mass665.19
IUPAC Name(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCOc1cc(Br)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC
InChIInChI=1S/C29H40BrN5O6S/c1-18-11-12-21(42(38,39)35(2)3)16-23(18)32-28(37)24(13-19-9-7-6-8-10-19)33-29(31)34-27(36)15-20-14-25(40-4)26(41-5)17-22(20)30/h11-12,14,16-17,19,24H,6-10,13,15H2,1-5H3,(H,32,37)(H3,31,33,34,36)/t24-/m1/s1
InChIKeyVRLXZTCENARZMR-XMMPIXPASA-N
XLogP3.98
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (CID 138723472) is (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is COc1cc(Br)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The InChIKey is VRLXZTCENARZMR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H40BrN5O6S/c1-18-11-12-21(42(38,39)35(2)3)16-23(18)32-28(37)24(13-19-9-7-6-8-10-19)33-29(31)34-27(36)15-20-14-25(40-4)26(41-5)17-22(20)30/h11-12,14,16-17,19,24H,6-10,13,15H2,1-5H3,(H,32,37)(H3,31,33,34,36)/t24-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide has a molecular weight of 666.64 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 138723472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).