(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

C55H74N12O9S2 — CID 157170499

IUPAC(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cnn3ccccc23)cs1)C1CCOCC1.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCOCC1)N(C)C(=O)OC(C)(C)C.c1ccn2ncc(-c3csc([C@@H]4CCCN4)n3)c2c1
InChIInChI=1S/C25H32N6O3S.C16H28N2O6.C14H14N4S/c1-16(26-2)23(32)29-22(17-8-12-34-13-9-17)25(33)30-10-5-7-21(30)24-28-19(15-35-24)18-14-27-31-11-4-3-6-20(18)31;1-10(18(5)15(22)24-16(2,3)4)13(19)17-12(14(20)21)11-6-8-23-9-7-11;1-2-7-18-13(5-1)10(8-16-18)12-9-19-14(17-12)11-4-3-6-15-11/h3-4,6,11,14-17,21-22,26H,5,7-10,12-13H2,1-2H3,(H,29,32);10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21);1-2,5,7-9,11,15H,3-4,6H2/t16-,21-,22-;10-,12-;11-/m000/s1
InChIKeyANKHXDOKWBSADI-QGIRGWARSA-N
MW1111.41 g/mol
LogP6.76
Rot. Bonds14

About (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 157170499) has the molecular formula C55H74N12O9S2 and a molecular weight of 1111.41 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
PubChem CID157170499
Molecular FormulaC55H74N12O9S2
Molecular Weight1111.41 g/mol
Exact Mass1110.51
IUPAC Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cnn3ccccc23)cs1)C1CCOCC1.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCOCC1)N(C)C(=O)OC(C)(C)C.c1ccn2ncc(-c3csc([C@@H]4CCCN4)n3)c2c1
InChIInChI=1S/C25H32N6O3S.C16H28N2O6.C14H14N4S/c1-16(26-2)23(32)29-22(17-8-12-34-13-9-17)25(33)30-10-5-7-21(30)24-28-19(15-35-24)18-14-27-31-11-4-3-6-20(18)31;1-10(18(5)15(22)24-16(2,3)4)13(19)17-12(14(20)21)11-6-8-23-9-7-11;1-2-7-18-13(5-1)10(8-16-18)12-9-19-14(17-12)11-4-3-6-15-11/h3-4,6,11,14-17,21-22,26H,5,7-10,12-13H2,1-2H3,(H,29,32);10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21);1-2,5,7-9,11,15H,3-4,6H2/t16-,21-,22-;10-,12-;11-/m000/s1
InChIKeyANKHXDOKWBSADI-QGIRGWARSA-N
XLogP6.76
TPSA248.25 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.41
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (CID 157170499) is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cnn3ccccc23)cs1)C1CCOCC1.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCOCC1)N(C)C(=O)OC(C)(C)C.c1ccn2ncc(-c3csc([C@@H]4CCCN4)n3)c2c1.
What is the InChIKey of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is ANKHXDOKWBSADI-QGIRGWARSA-N. The full InChI is InChI=1S/C25H32N6O3S.C16H28N2O6.C14H14N4S/c1-16(26-2)23(32)29-22(17-8-12-34-13-9-17)25(33)30-10-5-7-21(30)24-28-19(15-35-24)18-14-27-31-11-4-3-6-20(18)31;1-10(18(5)15(22)24-16(2,3)4)13(19)17-12(14(20)21)11-6-8-23-9-7-11;1-2-7-18-13(5-1)10(8-16-18)12-9-19-14(17-12)11-4-3-6-15-11/h3-4,6,11,14-17,21-22,26H,5,7-10,12-13H2,1-2H3,(H,29,32);10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21);1-2,5,7-9,11,15H,3-4,6H2/t16-,21-,22-;10-,12-;11-/m000/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 1111.41 g/mol, XLogP of 6.76, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetic acid;4-pyrazolo[1,5-a]pyridin-3-yl-2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 157170499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).