(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

C34H34F3N3O5 — CID 153235487

IUPAC(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
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1
InChIInChI=1S/C34H34F3N3O5/c1-5-17(2)38-21-15-25(36)30(26(37)16-21)32(41)39-27(34(43)44)13-19-8-10-23(31-22(19)7-6-12-45-31)29-18(3)24-14-20(35)9-11-28(24)40(4)33(29)42/h8-11,14-17,27,38H,5-7,12-13H2,1-4H3,(H,39,41)(H,43,44)/t17-,27-/m0/s1
InChIKeyWQKCIKVSHYLTLQ-SOKVYYICSA-N
MW621.66 g/mol
LogP5.89
Rot. Bonds9

About (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

(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 (PubChem CID 153235487) has the molecular formula C34H34F3N3O5 and a molecular weight of 621.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153235487
Molecular FormulaC34H34F3N3O5
Molecular Weight621.66 g/mol
Exact Mass621.25
IUPAC Name(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
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1
InChIInChI=1S/C34H34F3N3O5/c1-5-17(2)38-21-15-25(36)30(26(37)16-21)32(41)39-27(34(43)44)13-19-8-10-23(31-22(19)7-6-12-45-31)29-18(3)24-14-20(35)9-11-28(24)40(4)33(29)42/h8-11,14-17,27,38H,5-7,12-13H2,1-4H3,(H,39,41)(H,43,44)/t17-,27-/m0/s1
InChIKeyWQKCIKVSHYLTLQ-SOKVYYICSA-N
XLogP5.89
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
(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
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-[[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
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-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614609
(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid
CID 164965218
(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
(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-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 159264927
tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate
CID 146627248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1.
What is the InChIKey of (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?
The InChIKey is WQKCIKVSHYLTLQ-SOKVYYICSA-N. The full InChI is InChI=1S/C34H34F3N3O5/c1-5-17(2)38-21-15-25(36)30(26(37)16-21)32(41)39-27(34(43)44)13-19-8-10-23(31-22(19)7-6-12-45-31)29-18(3)24-14-20(35)9-11-28(24)40(4)33(29)42/h8-11,14-17,27,38H,5-7,12-13H2,1-4H3,(H,39,41)(H,43,44)/t17-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153235487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).