(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C48H65F2N9O7 — CID 167449423

IUPAC(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCC(C)(CCOCCOC(C)CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Cn2cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1)C(C)C
InChIInChI=1S/C48H65F2N9O7/c1-7-48(6,17-19-65-20-21-66-28(4)16-18-51)47(64)57-39(27(2)3)45(61)54-29(5)44(60)55-34-14-8-30(9-15-34)25-59-26-36(35-22-33(49)23-53-43(35)59)41-52-24-37(50)42(58-41)56-40-32-12-10-31(11-13-32)38(40)46(62)63/h8-9,14-15,22-24,26-29,31-32,38-40H,7,10-13,16-21,25,51H2,1-6H3,(H,54,61)(H,55,60)(H,57,64)(H,62,63)(H,52,56,58)/t28?,29-,31?,32?,38-,39-,40-,48?/m0/s1
InChIKeyOXOFAUBLHWBXMJ-FKTZYEEBSA-N
MW918.10 g/mol
LogP6.28
Rot. Bonds23

About (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 167449423) has the molecular formula C48H65F2N9O7 and a molecular weight of 918.10 g/mol. Its IUPAC name is (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID167449423
Molecular FormulaC48H65F2N9O7
Molecular Weight918.10 g/mol
Exact Mass917.50
IUPAC Name(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCC(C)(CCOCCOC(C)CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Cn2cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1)C(C)C
InChIInChI=1S/C48H65F2N9O7/c1-7-48(6,17-19-65-20-21-66-28(4)16-18-51)47(64)57-39(27(2)3)45(61)54-29(5)44(60)55-34-14-8-30(9-15-34)25-59-26-36(35-22-33(49)23-53-43(35)59)41-52-24-37(50)42(58-41)56-40-32-12-10-31(11-13-32)38(40)46(62)63/h8-9,14-15,22-24,26-29,31-32,38-40H,7,10-13,16-21,25,51H2,1-6H3,(H,54,61)(H,55,60)(H,57,64)(H,62,63)(H,52,56,58)/t28?,29-,31?,32?,38-,39-,40-,48?/m0/s1
InChIKeyOXOFAUBLHWBXMJ-FKTZYEEBSA-N
XLogP6.28
TPSA224.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.10
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 167449423) is (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CCC(C)(CCOCCOC(C)CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Cn2cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1)C(C)C.
What is the InChIKey of (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OXOFAUBLHWBXMJ-FKTZYEEBSA-N. The full InChI is InChI=1S/C48H65F2N9O7/c1-7-48(6,17-19-65-20-21-66-28(4)16-18-51)47(64)57-39(27(2)3)45(61)54-29(5)44(60)55-34-14-8-30(9-15-34)25-59-26-36(35-22-33(49)23-53-43(35)59)41-52-24-37(50)42(58-41)56-40-32-12-10-31(11-13-32)38(40)46(62)63/h8-9,14-15,22-24,26-29,31-32,38-40H,7,10-13,16-21,25,51H2,1-6H3,(H,54,61)(H,55,60)(H,57,64)(H,62,63)(H,52,56,58)/t28?,29-,31?,32?,38-,39-,40-,48?/m0/s1.
What are the key properties of (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 918.10 g/mol, XLogP of 6.28, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 167449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).