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

C28H36N6O4 — CID 90286425

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC
InChIInChI=1S/C28H36N6O4/c1-18(2)13-23(27(36)30-17-20-7-6-8-21(14-20)22-11-12-34(3)33-22)31-28(29)32-26(35)16-19-9-10-24(37-4)25(15-19)38-5/h6-12,14-15,18,23H,13,16-17H2,1-5H3,(H,30,36)(H3,29,31,32,35)/t23-/m1/s1
InChIKeyVRGOHGWPWPVDCQ-HSZRJFAPSA-N
MW520.63 g/mol
LogP2.81
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide (PubChem CID 90286425) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide
PubChem CID90286425
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC
InChIInChI=1S/C28H36N6O4/c1-18(2)13-23(27(36)30-17-20-7-6-8-21(14-20)22-11-12-34(3)33-22)31-28(29)32-26(35)16-19-9-10-24(37-4)25(15-19)38-5/h6-12,14-15,18,23H,13,16-17H2,1-5H3,(H,30,36)(H3,29,31,32,35)/t23-/m1/s1
InChIKeyVRGOHGWPWPVDCQ-HSZRJFAPSA-N
XLogP2.81
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.81
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]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide (CID 90286425) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-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-methylpyrazol-3-yl)phenyl]methyl]pentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide?
The InChIKey is VRGOHGWPWPVDCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-18(2)13-23(27(36)30-17-20-7-6-8-21(14-20)22-11-12-34(3)33-22)31-28(29)32-26(35)16-19-9-10-24(37-4)25(15-19)38-5/h6-12,14-15,18,23H,13,16-17H2,1-5H3,(H,30,36)(H3,29,31,32,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide has a molecular weight of 520.63 g/mol, XLogP of 2.81, 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]-4-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]pentanamide is sourced from PubChem (CID 90286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).