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

C28H37FN4O5 — CID 90285136

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIInChI=1S/C28H37FN4O5/c1-36-23-12-10-19(14-25(23)38-3)16-26(34)33-28(30)32-22(13-18-7-5-4-6-8-18)27(35)31-17-20-9-11-21(29)24(15-20)37-2/h9-12,14-15,18,22H,4-8,13,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyBJXPQZHOHBSDED-JOCHJYFZSA-N
MW528.63 g/mol
LogP3.48
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285136) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
PubChem CID90285136
Molecular FormulaC28H37FN4O5
Molecular Weight528.63 g/mol
Exact Mass528.27
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIInChI=1S/C28H37FN4O5/c1-36-23-12-10-19(14-25(23)38-3)16-26(34)33-28(30)32-22(13-18-7-5-4-6-8-18)27(35)31-17-20-9-11-21(29)24(15-20)37-2/h9-12,14-15,18,22H,4-8,13,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyBJXPQZHOHBSDED-JOCHJYFZSA-N
XLogP3.48
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285136) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The InChIKey is BJXPQZHOHBSDED-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37FN4O5/c1-36-23-12-10-19(14-25(23)38-3)16-26(34)33-28(30)32-22(13-18-7-5-4-6-8-18)27(35)31-17-20-9-11-21(29)24(15-20)37-2/h9-12,14-15,18,22H,4-8,13,16-17H2,1-3H3,(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-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 528.63 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).