(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide

C29H33FN4O6 — CID 90285129

IUPAC(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)ccc1F
InChIInChI=1S/C29H33FN4O6/c1-37-23-13-11-20(26(39-3)27(23)40-4)16-25(35)34-29(31)33-22(14-18-8-6-5-7-9-18)28(36)32-17-19-10-12-21(30)24(15-19)38-2/h5-13,15,22H,14,16-17H2,1-4H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyCHKBMFNVWCHMAE-JOCHJYFZSA-N
MW552.60 g/mol
LogP2.76
Rot. Bonds12

About (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide

(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90285129) has the molecular formula C29H33FN4O6 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90285129
Molecular FormulaC29H33FN4O6
Molecular Weight552.60 g/mol
Exact Mass552.24
IUPAC Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)ccc1F
InChIInChI=1S/C29H33FN4O6/c1-37-23-13-11-20(26(39-3)27(23)40-4)16-25(35)34-29(31)33-22(14-18-8-6-5-7-9-18)28(36)32-17-19-10-12-21(30)24(15-19)38-2/h5-13,15,22H,14,16-17H2,1-4H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyCHKBMFNVWCHMAE-JOCHJYFZSA-N
XLogP2.76
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 52.76
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-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide (CID 90285129) is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide is COc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is CHKBMFNVWCHMAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33FN4O6/c1-37-23-13-11-20(26(39-3)27(23)40-4)16-25(35)34-29(31)33-22(14-18-8-6-5-7-9-18)28(36)32-17-19-10-12-21(30)24(15-19)38-2/h5-13,15,22H,14,16-17H2,1-4H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 552.60 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).