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

C31H34N6O4 — CID 90285463

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccnn3C)c2)cc1OC
InChIInChI=1S/C31H34N6O4/c1-37-26(14-15-34-37)24-11-7-10-23(16-24)20-33-30(39)25(17-21-8-5-4-6-9-21)35-31(32)36-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h4-16,18,25H,17,19-20H2,1-3H3,(H,33,39)(H3,32,35,36,38)/t25-/m1/s1
InChIKeyHJIISDUUIZIGRF-RUZDIDTESA-N
MW554.65 g/mol
LogP3.01
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide (PubChem CID 90285463) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
PubChem CID90285463
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccnn3C)c2)cc1OC
InChIInChI=1S/C31H34N6O4/c1-37-26(14-15-34-37)24-11-7-10-23(16-24)20-33-30(39)25(17-21-8-5-4-6-9-21)35-31(32)36-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h4-16,18,25H,17,19-20H2,1-3H3,(H,33,39)(H3,32,35,36,38)/t25-/m1/s1
InChIKeyHJIISDUUIZIGRF-RUZDIDTESA-N
XLogP3.01
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.01
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-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide (CID 90285463) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccnn3C)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
The InChIKey is HJIISDUUIZIGRF-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34N6O4/c1-37-26(14-15-34-37)24-11-7-10-23(16-24)20-33-30(39)25(17-21-8-5-4-6-9-21)35-31(32)36-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h4-16,18,25H,17,19-20H2,1-3H3,(H,33,39)(H3,32,35,36,38)/t25-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 554.65 g/mol, XLogP of 3.01, 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-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).