(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H33FN4O5 — CID 90286018

IUPAC(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H33FN4O5/c1-35-23-13-19(7-9-20(23)28)15-30-26(34)21(11-17-5-3-2-4-6-17)31-27(29)32-25(33)14-18-8-10-22-24(12-18)37-16-36-22/h7-10,12-13,17,21H,2-6,11,14-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1
InChIKeyNEIZMGXFFAPQDE-OAQYLSRUSA-N
MW512.58 g/mol
LogP3.19
Rot. Bonds9

About (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90286018) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
PubChem CID90286018
Molecular FormulaC27H33FN4O5
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H33FN4O5/c1-35-23-13-19(7-9-20(23)28)15-30-26(34)21(11-17-5-3-2-4-6-17)31-27(29)32-25(33)14-18-8-10-22-24(12-18)37-16-36-22/h7-10,12-13,17,21H,2-6,11,14-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1
InChIKeyNEIZMGXFFAPQDE-OAQYLSRUSA-N
XLogP3.19
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.19
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-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90286018) is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)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)Cc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The InChIKey is NEIZMGXFFAPQDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-35-23-13-19(7-9-20(23)28)15-30-26(34)21(11-17-5-3-2-4-6-17)31-27(29)32-25(33)14-18-8-10-22-24(12-18)37-16-36-22/h7-10,12-13,17,21H,2-6,11,14-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 512.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90286018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).