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

C29H34N4O6 — CID 90285416

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C29H34N4O6/c1-36-22-12-21(13-23(17-22)37-2)18-31-28(35)24(14-19-8-6-5-7-9-19)32-29(30)33-27(34)16-20-10-11-25(38-3)26(15-20)39-4/h5-13,15,17,24H,14,16,18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t24-/m1/s1
InChIKeySQOVGLZTBGTOOT-XMMPIXPASA-N
MW534.61 g/mol
LogP2.62
Rot. Bonds12

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90285416) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90285416
Molecular FormulaC29H34N4O6
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C29H34N4O6/c1-36-22-12-21(13-23(17-22)37-2)18-31-28(35)24(14-19-8-6-5-7-9-19)32-29(30)33-27(34)16-20-10-11-25(38-3)26(15-20)39-4/h5-13,15,17,24H,14,16,18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t24-/m1/s1
InChIKeySQOVGLZTBGTOOT-XMMPIXPASA-N
XLogP2.62
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.62
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'}

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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-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 90285416) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc(OC)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is SQOVGLZTBGTOOT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N4O6/c1-36-22-12-21(13-23(17-22)37-2)18-31-28(35)24(14-19-8-6-5-7-9-19)32-29(30)33-27(34)16-20-10-11-25(38-3)26(15-20)39-4/h5-13,15,17,24H,14,16,18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t24-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 534.61 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,5-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).