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

C29H39FN4O6 — CID 90285277

IUPAC(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)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)c2OC)ccc1F
InChIInChI=1S/C29H39FN4O6/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/h10-13,15,18,22H,5-9,14,16-17H2,1-4H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyZZSOTUPLNNKGJH-JOCHJYFZSA-N
MW558.65 g/mol
LogP3.49
Rot. Bonds12

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

(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285277) has the molecular formula C29H39FN4O6 and a molecular weight of 558.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
PubChem CID90285277
Molecular FormulaC29H39FN4O6
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)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)c2OC)ccc1F
InChIInChI=1S/C29H39FN4O6/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/h10-13,15,18,22H,5-9,14,16-17H2,1-4H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyZZSOTUPLNNKGJH-JOCHJYFZSA-N
XLogP3.49
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.49
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]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285277) is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)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)c2OC)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The InChIKey is ZZSOTUPLNNKGJH-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H39FN4O6/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/h10-13,15,18,22H,5-9,14,16-17H2,1-4H3,(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]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 558.65 g/mol, XLogP of 3.49, 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]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).