4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C59H64N8O8S2 — CID 123195278

IUPAC4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCc1cc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cnc1Oc1sc(N(C(=O)C(CC(=O)O)CC2CCCC2)C2CC2)nc1-c1ccccc1-c1cnc2c(c1)N(C)C(=O)CN2C
InChIInChI=1S/C59H64N8O8S2/c1-34-24-39(43-16-8-10-18-45(43)47-33-76-58(62-47)66(41-20-21-41)55(73)37(28-50(69)70)25-35-12-4-5-13-35)31-61-54(34)75-57-52(46-19-11-9-17-44(46)40-27-48-53(60-30-40)64(2)32-49(68)65(48)3)63-59(77-57)67(42-22-23-42)56(74)38(29-51(71)72)26-36-14-6-7-15-36/h8-11,16-19,24,27,30-31,33,35-38,41-42H,4-7,12-15,20-23,25-26,28-29,32H2,1-3H3,(H,69,70)(H,71,72)
InChIKeyYTQJNUBPAFCTBX-UHFFFAOYSA-N
MW1077.34 g/mol
LogP11.90
Rot. Bonds20

About 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 123195278) has the molecular formula C59H64N8O8S2 and a molecular weight of 1077.34 g/mol. Its IUPAC name is 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
PubChem CID123195278
Molecular FormulaC59H64N8O8S2
Molecular Weight1077.34 g/mol
Exact Mass1076.43
IUPAC Name4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCc1cc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cnc1Oc1sc(N(C(=O)C(CC(=O)O)CC2CCCC2)C2CC2)nc1-c1ccccc1-c1cnc2c(c1)N(C)C(=O)CN2C
InChIInChI=1S/C59H64N8O8S2/c1-34-24-39(43-16-8-10-18-45(43)47-33-76-58(62-47)66(41-20-21-41)55(73)37(28-50(69)70)25-35-12-4-5-13-35)31-61-54(34)75-57-52(46-19-11-9-17-44(46)40-27-48-53(60-30-40)64(2)32-49(68)65(48)3)63-59(77-57)67(42-22-23-42)56(74)38(29-51(71)72)26-36-14-6-7-15-36/h8-11,16-19,24,27,30-31,33,35-38,41-42H,4-7,12-15,20-23,25-26,28-29,32H2,1-3H3,(H,69,70)(H,71,72)
InChIKeyYTQJNUBPAFCTBX-UHFFFAOYSA-N
XLogP11.90
TPSA199.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.34
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 123195278) is 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is Cc1cc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cnc1Oc1sc(N(C(=O)C(CC(=O)O)CC2CCCC2)C2CC2)nc1-c1ccccc1-c1cnc2c(c1)N(C)C(=O)CN2C.
What is the InChIKey of 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The InChIKey is YTQJNUBPAFCTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N8O8S2/c1-34-24-39(43-16-8-10-18-45(43)47-33-76-58(62-47)66(41-20-21-41)55(73)37(28-50(69)70)25-35-12-4-5-13-35)31-61-54(34)75-57-52(46-19-11-9-17-44(46)40-27-48-53(60-30-40)64(2)32-49(68)65(48)3)63-59(77-57)67(42-22-23-42)56(74)38(29-51(71)72)26-36-14-6-7-15-36/h8-11,16-19,24,27,30-31,33,35-38,41-42H,4-7,12-15,20-23,25-26,28-29,32H2,1-3H3,(H,69,70)(H,71,72).
What are the key properties of 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 1077.34 g/mol, XLogP of 11.90, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[[2-[[2-(carboxymethyl)-3-cyclopentylpropanoyl]-cyclopropylamino]-4-[2-(1,4-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-7-yl)phenyl]-1,3-thiazol-5-yl]oxy]-5-methyl-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 123195278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).