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

C32H37F2N3O6 — CID 162031645

IUPACmethyl (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
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2CCCO3)C(=O)OC)c(F)c1
InChIInChI=1S/C32H37F2N3O6/c1-7-17(2)35-20-15-23(33)28(24(34)16-20)30(38)36-25(32(40)42-6)14-19-10-11-22(29-21(19)9-8-12-43-29)27-26(41-5)13-18(3)37(4)31(27)39/h10-11,13,15-17,25,35H,7-9,12,14H2,1-6H3,(H,36,38)/t17-,25-/m0/s1
InChIKeyUHKSNSNVSHKAHB-GKVSMKOHSA-N
MW597.66 g/mol
LogP4.70
Rot. Bonds10

About 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

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 (PubChem CID 162031645) has the molecular formula C32H37F2N3O6 and a molecular weight of 597.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162031645
Molecular FormulaC32H37F2N3O6
Molecular Weight597.66 g/mol
Exact Mass597.27
IUPAC Namemethyl (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
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2CCCO3)C(=O)OC)c(F)c1
InChIInChI=1S/C32H37F2N3O6/c1-7-17(2)35-20-15-23(33)28(24(34)16-20)30(38)36-25(32(40)42-6)14-19-10-11-22(29-21(19)9-8-12-43-29)27-26(41-5)13-18(3)37(4)31(27)39/h10-11,13,15-17,25,35H,7-9,12,14H2,1-6H3,(H,36,38)/t17-,25-/m0/s1
InChIKeyUHKSNSNVSHKAHB-GKVSMKOHSA-N
XLogP4.70
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 158808324
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 153235487
lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
CID 165023841
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565603
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
lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide
CID 164979924
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565439
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
lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate);hydroxide;hydrate
CID 159748942
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2CCCO3)C(=O)OC)c(F)c1.
What is the InChIKey of 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?
The InChIKey is UHKSNSNVSHKAHB-GKVSMKOHSA-N. The full InChI is InChI=1S/C32H37F2N3O6/c1-7-17(2)35-20-15-23(33)28(24(34)16-20)30(38)36-25(32(40)42-6)14-19-10-11-22(29-21(19)9-8-12-43-29)27-26(41-5)13-18(3)37(4)31(27)39/h10-11,13,15-17,25,35H,7-9,12,14H2,1-6H3,(H,36,38)/t17-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.66 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162031645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).