methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C30H31F3N6O5 — CID 156638565

IUPACmethyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)OC)c(F)c1)C(C)(F)F
InChIInChI=1S/C30H31F3N6O5/c1-6-23(30(3,32)33)36-18-11-16(2)25(20(31)13-18)26(40)37-21(28(42)44-5)12-17-7-8-24(35-14-17)39-27(41)19-9-10-34-15-22(19)38(4)29(39)43/h7-11,13-15,21,23,36H,6,12H2,1-5H3,(H,37,40)/t21-,23+/m0/s1
InChIKeyRFPSDBKLMOJBQK-JTHBVZDNSA-N
MW612.61 g/mol
LogP3.29
Rot. Bonds10

About methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 156638565) has the molecular formula C30H31F3N6O5 and a molecular weight of 612.61 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
PubChem CID156638565
Molecular FormulaC30H31F3N6O5
Molecular Weight612.61 g/mol
Exact Mass612.23
IUPAC Namemethyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)OC)c(F)c1)C(C)(F)F
InChIInChI=1S/C30H31F3N6O5/c1-6-23(30(3,32)33)36-18-11-16(2)25(20(31)13-18)26(40)37-21(28(42)44-5)12-17-7-8-24(35-14-17)39-27(41)19-9-10-34-15-22(19)38(4)29(39)43/h7-11,13-15,21,23,36H,6,12H2,1-5H3,(H,37,40)/t21-,23+/m0/s1
InChIKeyRFPSDBKLMOJBQK-JTHBVZDNSA-N
XLogP3.29
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate with MolForge

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Related Compounds

ethane;(2S)-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid
CID 156638603
2,6-difluoro-N-[(2S)-1-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 161145013
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158503850
ethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-4-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]butanoate
CID 137471814
4,4,4-trifluorobutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 122498577
3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 122498581
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 157240283
cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 175154559
methyl (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)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 160653032
[(2S)-butan-2-yl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146614475
cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 146290648
2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 158412684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 156638565) is methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)OC)c(F)c1)C(C)(F)F.
What is the InChIKey of methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The InChIKey is RFPSDBKLMOJBQK-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H31F3N6O5/c1-6-23(30(3,32)33)36-18-11-16(2)25(20(31)13-18)26(40)37-21(28(42)44-5)12-17-7-8-24(35-14-17)39-27(41)19-9-10-34-15-22(19)38(4)29(39)43/h7-11,13-15,21,23,36H,6,12H2,1-5H3,(H,37,40)/t21-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 612.61 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(3R)-2,2-difluoropentan-3-yl]amino]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 156638565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).