(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide

C25H34N6O7S — CID 162647613

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CN2CCOCC2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC
InChIInChI=1S/C25H34N6O7S/c1-16-4-6-18(39(27,34)35)14-19(16)28-24(33)20(15-31-8-10-38-11-9-31)29-25(26)30-23(32)13-17-5-7-21(36-2)22(12-17)37-3/h4-7,12,14,20H,8-11,13,15H2,1-3H3,(H,28,33)(H2,27,34,35)(H3,26,29,30,32)/t20-/m1/s1
InChIKeyHTBZREBNLVRBRR-HXUWFJFHSA-N
MW562.65 g/mol
LogP-0.03
Rot. Bonds10

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide (PubChem CID 162647613) has the molecular formula C25H34N6O7S and a molecular weight of 562.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide
PubChem CID162647613
Molecular FormulaC25H34N6O7S
Molecular Weight562.65 g/mol
Exact Mass562.22
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CN2CCOCC2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC
InChIInChI=1S/C25H34N6O7S/c1-16-4-6-18(39(27,34)35)14-19(16)28-24(33)20(15-31-8-10-38-11-9-31)29-25(26)30-23(32)13-17-5-7-21(36-2)22(12-17)37-3/h4-7,12,14,20H,8-11,13,15H2,1-3H3,(H,28,33)(H2,27,34,35)(H3,26,29,30,32)/t20-/m1/s1
InChIKeyHTBZREBNLVRBRR-HXUWFJFHSA-N
XLogP-0.03
TPSA187.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide (CID 162647613) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CN2CCOCC2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide?
The InChIKey is HTBZREBNLVRBRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N6O7S/c1-16-4-6-18(39(27,34)35)14-19(16)28-24(33)20(15-31-8-10-38-11-9-31)29-25(26)30-23(32)13-17-5-7-21(36-2)22(12-17)37-3/h4-7,12,14,20H,8-11,13,15H2,1-3H3,(H,28,33)(H2,27,34,35)(H3,26,29,30,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide has a molecular weight of 562.65 g/mol, XLogP of -0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methyl-5-sulfamoylphenyl)-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 162647613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).