methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate

C27H23Cl2F3N2O6S — CID 146615168

IUPACmethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C27H23Cl2F3N2O6S/c1-39-27(36)22(33-26(35)24-20(31)11-15(12-21(24)32)34-41(2,37)38)8-13-5-6-17(25-16(13)4-3-7-40-25)23-18(28)9-14(30)10-19(23)29/h5-6,9-12,22,34H,3-4,7-8H2,1-2H3,(H,33,35)/t22-/m0/s1
InChIKeyGTCDQSLVTCRWJB-QFIPXVFZSA-N
MW631.46 g/mol
LogP5.29
Rot. Bonds8

About methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate

methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate (PubChem CID 146615168) has the molecular formula C27H23Cl2F3N2O6S and a molecular weight of 631.46 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
PubChem CID146615168
Molecular FormulaC27H23Cl2F3N2O6S
Molecular Weight631.46 g/mol
Exact Mass630.06
IUPAC Namemethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C27H23Cl2F3N2O6S/c1-39-27(36)22(33-26(35)24-20(31)11-15(12-21(24)32)34-41(2,37)38)8-13-5-6-17(25-16(13)4-3-7-40-25)23-18(28)9-14(30)10-19(23)29/h5-6,9-12,22,34H,3-4,7-8H2,1-2H3,(H,33,35)/t22-/m0/s1
InChIKeyGTCDQSLVTCRWJB-QFIPXVFZSA-N
XLogP5.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
CID 162226665
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146565586
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615703
(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 159264927
methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 162031645
methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
CID 151495637
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146961089
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146614662
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565594
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 163462406
2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide
CID 164990024

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate (CID 146615168) is methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(NS(C)(=O)=O)cc1F.
What is the InChIKey of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate?
The InChIKey is GTCDQSLVTCRWJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O6S/c1-39-27(36)22(33-26(35)24-20(31)11-15(12-21(24)32)34-41(2,37)38)8-13-5-6-17(25-16(13)4-3-7-40-25)23-18(28)9-14(30)10-19(23)29/h5-6,9-12,22,34H,3-4,7-8H2,1-2H3,(H,33,35)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate?
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate has a molecular weight of 631.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate is sourced from PubChem (CID 146615168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).