(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide

C31H44N6O6S — CID 138723658

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCNCC3)ccc2C)cc1OC
InChIInChI=1S/C31H44N6O6S/c1-21-9-11-24(44(40,41)37-15-13-33-14-16-37)20-25(21)34-30(39)26(17-22-7-5-4-6-8-22)35-31(32)36-29(38)19-23-10-12-27(42-2)28(18-23)43-3/h9-12,18,20,22,26,33H,4-8,13-17,19H2,1-3H3,(H,34,39)(H3,32,35,36,38)/t26-/m1/s1
InChIKeyCCJQESJICROEBW-AREMUKBSSA-N
MW628.80 g/mol
LogP2.56
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide (PubChem CID 138723658) has the molecular formula C31H44N6O6S and a molecular weight of 628.80 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide
PubChem CID138723658
Molecular FormulaC31H44N6O6S
Molecular Weight628.80 g/mol
Exact Mass628.30
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCNCC3)ccc2C)cc1OC
InChIInChI=1S/C31H44N6O6S/c1-21-9-11-24(44(40,41)37-15-13-33-14-16-37)20-25(21)34-30(39)26(17-22-7-5-4-6-8-22)35-31(32)36-29(38)19-23-10-12-27(42-2)28(18-23)43-3/h9-12,18,20,22,26,33H,4-8,13-17,19H2,1-3H3,(H,34,39)(H3,32,35,36,38)/t26-/m1/s1
InChIKeyCCJQESJICROEBW-AREMUKBSSA-N
XLogP2.56
TPSA164.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid
CID 162656026
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid
CID 162662483
(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 138723472
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 123326688
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90285844
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90294435
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide
CID 162647613
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide
CID 162648439
(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285833
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide
CID 123703361
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(3-methoxyphenyl)ethyl]propanamide
CID 123162779
(2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide
CID 90285691

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide (CID 138723658) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCNCC3)ccc2C)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide?
The InChIKey is CCJQESJICROEBW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H44N6O6S/c1-21-9-11-24(44(40,41)37-15-13-33-14-16-37)20-25(21)34-30(39)26(17-22-7-5-4-6-8-22)35-31(32)36-29(38)19-23-10-12-27(42-2)28(18-23)43-3/h9-12,18,20,22,26,33H,4-8,13-17,19H2,1-3H3,(H,34,39)(H3,32,35,36,38)/t26-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide has a molecular weight of 628.80 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methyl-5-piperazin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 138723658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).