(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide

C31H40N6O4 — CID 90285378

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC
InChIInChI=1S/C31H40N6O4/c1-37-15-14-25(36-37)24-11-7-10-23(16-24)20-33-30(39)26(17-21-8-5-4-6-9-21)34-31(32)35-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h7,10-16,18,21,26H,4-6,8-9,17,19-20H2,1-3H3,(H,33,39)(H3,32,34,35,38)/t26-/m1/s1
InChIKeyFJNVROLGNHUBDK-AREMUKBSSA-N
MW560.70 g/mol
LogP3.73
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide (PubChem CID 90285378) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide
PubChem CID90285378
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC
InChIInChI=1S/C31H40N6O4/c1-37-15-14-25(36-37)24-11-7-10-23(16-24)20-33-30(39)26(17-21-8-5-4-6-9-21)34-31(32)35-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h7,10-16,18,21,26H,4-6,8-9,17,19-20H2,1-3H3,(H,33,39)(H3,32,34,35,38)/t26-/m1/s1
InChIKeyFJNVROLGNHUBDK-AREMUKBSSA-N
XLogP3.73
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.73
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-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide (CID 90285378) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide?
The InChIKey is FJNVROLGNHUBDK-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-37-15-14-25(36-37)24-11-7-10-23(16-24)20-33-30(39)26(17-21-8-5-4-6-9-21)34-31(32)35-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h7,10-16,18,21,26H,4-6,8-9,17,19-20H2,1-3H3,(H,33,39)(H3,32,34,35,38)/t26-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide has a molecular weight of 560.70 g/mol, XLogP of 3.73, 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]-3-cyclohexyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 90285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).