(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide

C27H34F2N4O4 — CID 118576102

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyNRKQPMZKNGHQHZ-JOCHJYFZSA-N
MW516.59 g/mol
LogP3.61
Rot. Bonds10

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide (PubChem CID 118576102) has the molecular formula C27H34F2N4O4 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide
PubChem CID118576102
Molecular FormulaC27H34F2N4O4
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyNRKQPMZKNGHQHZ-JOCHJYFZSA-N
XLogP3.61
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide (CID 118576102) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide?
The InChIKey is NRKQPMZKNGHQHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-difluorophenyl)methyl]propanamide has a molecular weight of 516.59 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 118576102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).