[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate

C25H29FN2O5 — CID 118197947

IUPAC[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
SMILESCC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](OC(=O)CNC(C)C)C(C)(C)O2
InChIInChI=1S/C25H29FN2O5/c1-14(2)27-13-21(30)32-23-22(28-24(31)16-6-9-18(26)10-7-16)19-12-17(15(3)29)8-11-20(19)33-25(23,4)5/h6-12,14,22-23,27H,13H2,1-5H3,(H,28,31)/t22-,23-/m1/s1
InChIKeyACAJJRIFSFJCEB-DHIUTWEWSA-N
MW456.51 g/mol
LogP3.58
Rot. Bonds7

About [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate

[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate (PubChem CID 118197947) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Name[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
PubChem CID118197947
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
SMILESCC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](OC(=O)CNC(C)C)C(C)(C)O2
InChIInChI=1S/C25H29FN2O5/c1-14(2)27-13-21(30)32-23-22(28-24(31)16-6-9-18(26)10-7-16)19-12-17(15(3)29)8-11-20(19)33-25(23,4)5/h6-12,14,22-23,27H,13H2,1-5H3,(H,28,31)/t22-,23-/m1/s1
InChIKeyACAJJRIFSFJCEB-DHIUTWEWSA-N
XLogP3.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate with MolForge

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Related Compounds

[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
[(3S,4R)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetate;hydrochloride
CID 90402508
(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
CID 118197397
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 86267760
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
[(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate
CID 163939192
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 18948916
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate?
The IUPAC name of [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate (CID 118197947) is [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate.
What is the SMILES notation for [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate?
The canonical SMILES for [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate is CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](OC(=O)CNC(C)C)C(C)(C)O2.
What is the InChIKey of [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate?
The InChIKey is ACAJJRIFSFJCEB-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-14(2)27-13-21(30)32-23-22(28-24(31)16-6-9-18(26)10-7-16)19-12-17(15(3)29)8-11-20(19)33-25(23,4)5/h6-12,14,22-23,27H,13H2,1-5H3,(H,28,31)/t22-,23-/m1/s1.
What are the key properties of [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate?
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate has a molecular weight of 456.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate is sourced from PubChem (CID 118197947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).