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

C30H32F4N6O5 — CID 156638603

IUPACethane;(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
SMILESCC.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C28H26F4N6O5.C2H6/c1-4-21(28(30,31)32)35-16-9-14(2)23(18(29)11-16)24(39)36-19(26(41)42)10-15-5-6-22(34-12-15)38-25(40)17-7-8-33-13-20(17)37(3)27(38)43;1-2/h5-9,11-13,19,21,35H,4,10H2,1-3H3,(H,36,39)(H,41,42);1-2H3/t19-,21+;/m0./s1
InChIKeyYJVWJNLUTWCXKB-LZAGWAHOSA-N
MW632.62 g/mol
LogP4.13
Rot. Bonds9

About 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

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 (PubChem CID 156638603) has the molecular formula C30H32F4N6O5 and a molecular weight of 632.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID156638603
Molecular FormulaC30H32F4N6O5
Molecular Weight632.62 g/mol
Exact Mass632.24
IUPAC Nameethane;(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
SMILESCC.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C28H26F4N6O5.C2H6/c1-4-21(28(30,31)32)35-16-9-14(2)23(18(29)11-16)24(39)36-19(26(41)42)10-15-5-6-22(34-12-15)38-25(40)17-7-8-33-13-20(17)37(3)27(38)43;1-2/h5-9,11-13,19,21,35H,4,10H2,1-3H3,(H,36,39)(H,41,42);1-2H3/t19-,21+;/m0./s1
InChIKeyYJVWJNLUTWCXKB-LZAGWAHOSA-N
XLogP4.13
TPSA148.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
CID 146567306
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoic acid
CID 146584572
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoic acid
CID 146567228
(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]propanoic acid
CID 146566620
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
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
CID 146566996
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(5-fluoro-1,4-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615000
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)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]propanoic acid
CID 166721342
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)nc2)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YJVWJNLUTWCXKB-LZAGWAHOSA-N. The full InChI is InChI=1S/C28H26F4N6O5.C2H6/c1-4-21(28(30,31)32)35-16-9-14(2)23(18(29)11-16)24(39)36-19(26(41)42)10-15-5-6-22(34-12-15)38-25(40)17-7-8-33-13-20(17)37(3)27(38)43;1-2/h5-9,11-13,19,21,35H,4,10H2,1-3H3,(H,36,39)(H,41,42);1-2H3/t19-,21+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 632.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).