(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide

C26H33N7O4 — CID 90294467

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC
InChIInChI=1S/C26H33N7O4/c1-17(2)10-21(25(35)29-14-19-6-5-7-20(11-19)33-16-28-15-30-33)31-26(27)32-24(34)13-18-8-9-22(36-3)23(12-18)37-4/h5-9,11-12,15-17,21H,10,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34)/t21-/m1/s1
InChIKeyLDUGWUHDBWMZRF-OAQYLSRUSA-N
MW507.60 g/mol
LogP1.99
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide (PubChem CID 90294467) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide
PubChem CID90294467
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC
InChIInChI=1S/C26H33N7O4/c1-17(2)10-21(25(35)29-14-19-6-5-7-20(11-19)33-16-28-15-30-33)31-26(27)32-24(34)13-18-8-9-22(36-3)23(12-18)37-4/h5-9,11-12,15-17,21H,10,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34)/t21-/m1/s1
InChIKeyLDUGWUHDBWMZRF-OAQYLSRUSA-N
XLogP1.99
TPSA145.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide (CID 90294467) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide?
The InChIKey is LDUGWUHDBWMZRF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-17(2)10-21(25(35)29-14-19-6-5-7-20(11-19)33-16-28-15-30-33)31-26(27)32-24(34)13-18-8-9-22(36-3)23(12-18)37-4/h5-9,11-12,15-17,21H,10,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide has a molecular weight of 507.60 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 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]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide is sourced from PubChem (CID 90294467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).