(2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C44H46N10O6S2 — CID 155091412

About (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155091412) has the molecular formula C44H46N10O6S2 and a molecular weight of 875.05 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155091412
• Molecular Formula: C44H46N10O6S2
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.30
• IUPAC Name: (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1c(-c2cn3c(n2)sc2cc(OCCOCC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)ccc23)nc2cc(C#N)ccn12
• InChI: InChI=1S/C44H46N10O6S2/c1-25-38(61-24-48-25)28-8-6-26(7-9-28)20-47-41(57)33-17-29(55)21-53(33)42(58)39(44(2,3)4)51-36(56)23-59-14-15-60-30-10-11-32-34(18-30)62-43-49-31(22-54(32)43)37-40(46-5)52-13-12-27(19-45)16-35(52)50-37/h6-13,16,18,22,24,29,33,39,46,55H,14-15,17,20-21,23H2,1-5H3,(H,47,57)(H,51,56)/t29-,33+,39-/m0/s1
• InChIKey: WZZJEGBDLCKYTA-PYMDPYLHSA-N
• XLogP: 5.41
• TPSA: 200.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155091412) is (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1c(-c2cn3c(n2)sc2cc(OCCOCC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)ccc23)nc2cc(C#N)ccn12.

What is the InChIKey of (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WZZJEGBDLCKYTA-PYMDPYLHSA-N. The full InChI is InChI=1S/C44H46N10O6S2/c1-25-38(61-24-48-25)28-8-6-26(7-9-28)20-47-41(57)33-17-29(55)21-53(33)42(58)39(44(2,3)4)51-36(56)23-59-14-15-60-30-10-11-32-34(18-30)62-43-49-31(22-54(32)43)37-40(46-5)52-13-12-27(19-45)16-35(52)50-37/h6-13,16,18,22,24,29,33,39,46,55H,14-15,17,20-21,23H2,1-5H3,(H,47,57)(H,51,56)/t29-,33+,39-/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 875.05 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-[[2-[2-[2-[7-cyano-3-(methylamino)imidazo[1,2-a]pyridin-2-yl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155091412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).