[(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

C28H34Cl2FN3O6 — CID 90402508

IUPAC[(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
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)O[C@H]1[C@H](NC(=O)c2ccc(F)c(Cl)c2)c2cc(C(C)=O)ccc2OC1(C)C.Cl
InChIInChI=1S/C28H33ClFN3O6.ClH/c1-6-14(2)23(31)27(37)32-13-22(35)38-25-24(33-26(36)17-7-9-20(30)19(29)12-17)18-11-16(15(3)34)8-10-21(18)39-28(25,4)5;/h7-12,14,23-25H,6,13,31H2,1-5H3,(H,32,37)(H,33,36);1H/t14-,23-,24+,25-;/m0./s1
InChIKeyBFXYCOKPCLPHCZ-JBCFWSCESA-N
MW598.50 g/mol
LogP4.15
Rot. Bonds9

About [(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

[(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 (PubChem CID 90402508) has the molecular formula C28H34Cl2FN3O6 and a molecular weight of 598.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90402508
Molecular FormulaC28H34Cl2FN3O6
Molecular Weight598.50 g/mol
Exact Mass597.18
IUPAC Name[(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
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)O[C@H]1[C@H](NC(=O)c2ccc(F)c(Cl)c2)c2cc(C(C)=O)ccc2OC1(C)C.Cl
InChIInChI=1S/C28H33ClFN3O6.ClH/c1-6-14(2)23(31)27(37)32-13-22(35)38-25-24(33-26(36)17-7-9-20(30)19(29)12-17)18-11-16(15(3)34)8-10-21(18)39-28(25,4)5;/h7-12,14,23-25H,6,13,31H2,1-5H3,(H,32,37)(H,33,36);1H/t14-,23-,24+,25-;/m0./s1
InChIKeyBFXYCOKPCLPHCZ-JBCFWSCESA-N
XLogP4.15
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
CID 45480991

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)[C@H](N)C(=O)NCC(=O)O[C@H]1[C@H](NC(=O)c2ccc(F)c(Cl)c2)c2cc(C(C)=O)ccc2OC1(C)C.Cl.
What is the InChIKey of [(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?
The InChIKey is BFXYCOKPCLPHCZ-JBCFWSCESA-N. The full InChI is InChI=1S/C28H33ClFN3O6.ClH/c1-6-14(2)23(31)27(37)32-13-22(35)38-25-24(33-26(36)17-7-9-20(30)19(29)12-17)18-11-16(15(3)34)8-10-21(18)39-28(25,4)5;/h7-12,14,23-25H,6,13,31H2,1-5H3,(H,32,37)(H,33,36);1H/t14-,23-,24+,25-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 598.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90402508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).