(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid

C109H158N24O13S2 — CID 158518996

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid (PubChem CID 158518996) has the molecular formula C109H158N24O13S2 and a molecular weight of 2076.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid
• PubChem CID: 158518996
• Molecular Formula: C109H158N24O13S2
• Molecular Weight: 2076.75 g/mol
• Exact Mass: 2075.19
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid
• SMILES: C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)O)CC5)CC4)n3)cc2n1C(C)C.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCN2CCC3(CC2)CCN(c2nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n2)CC3)C(C)(C)C)cc1
• InChI: InChI=1S/C54H76N12O6S.C31H46N8O4.C23H32N4O3S.CH4/c1-35(2)66-38(5)59-42-31-56-46(30-43(42)66)60-45-15-20-55-52(61-45)64-24-18-54(19-25-64)16-22-63(23-17-54)21-9-26-71-27-10-28-72-33-47(68)62-49(53(6,7)8)51(70)65-32-41(67)29-44(65)50(69)58-36(3)39-11-13-40(14-12-39)48-37(4)57-34-73-48;1-23(2)39-24(3)34-25-21-33-28(20-26(25)39)35-27-6-11-32-30(36-27)38-15-9-31(10-16-38)7-13-37(14-8-31)12-4-17-42-18-5-19-43-22-29(40)41;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;/h11-15,20,30-31,34-36,41,44,49,67H,9-10,16-19,21-29,32-33H2,1-8H3,(H,58,69)(H,62,68)(H,55,56,60,61);6,11,20-21,23H,4-5,7-10,12-19,22H2,1-3H3,(H,40,41)(H,32,33,35,36);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);1H4/t36-,41+,44-,49+;;13-,17+,18-,20+;/m0.0./s1
• InChIKey: HLZGPVPBVIFRGF-CCZKHAHRSA-N
• XLogP: 14.85
• TPSA: 444.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.75
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid (CID 158518996) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid is C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)O)CC5)CC4)n3)cc2n1C(C)C.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCN2CCC3(CC2)CCN(c2nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n2)CC3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The InChIKey is HLZGPVPBVIFRGF-CCZKHAHRSA-N. The full InChI is InChI=1S/C54H76N12O6S.C31H46N8O4.C23H32N4O3S.CH4/c1-35(2)66-38(5)59-42-31-56-46(30-43(42)66)60-45-15-20-55-52(61-45)64-24-18-54(19-25-64)16-22-63(23-17-54)21-9-26-71-27-10-28-72-33-47(68)62-49(53(6,7)8)51(70)65-32-41(67)29-44(65)50(69)58-36(3)39-11-13-40(14-12-39)48-37(4)57-34-73-48;1-23(2)39-24(3)34-25-21-33-28(20-26(25)39)35-27-6-11-32-30(36-27)38-15-9-31(10-16-38)7-13-37(14-8-31)12-4-17-42-18-5-19-43-22-29(40)41;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;/h11-15,20,30-31,34-36,41,44,49,67H,9-10,16-19,21-29,32-33H2,1-8H3,(H,58,69)(H,62,68)(H,55,56,60,61);6,11,20-21,23H,4-5,7-10,12-19,22H2,1-3H3,(H,40,41)(H,32,33,35,36);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);1H4/t36-,41+,44-,49+;;13-,17+,18-,20+;/m0.0./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid has a molecular weight of 2076.75 g/mol, XLogP of 14.85, 39 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid is sourced from PubChem (CID 158518996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).