tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid

C110H118N18O16S2 — CID 158368868

About tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid

tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 158368868) has the molecular formula C110H118N18O16S2 and a molecular weight of 2012.40 g/mol. Its IUPAC name is tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 158368868
• Molecular Formula: C110H118N18O16S2
• Molecular Weight: 2012.40 g/mol
• Exact Mass: 2010.84
• IUPAC Name: tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: C=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.C=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)O)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)O)cccn12
• InChI: InChI=1S/C34H38N6O5S.C34H36N6O4S.C21H23N3O4.C21H21N3O3/c1-20(2)16-23(19-41)30(42)38-29-27(22-10-7-6-8-11-22)37-28-24(12-9-15-40(28)29)31(43)35-18-21-13-14-25-26(17-21)46-32(36-25)39-33(44)45-34(3,4)5;1-20(2)17-21(3)30(41)38-29-27(23-11-8-7-9-12-23)37-28-24(13-10-16-40(28)29)31(42)35-19-22-14-15-25-26(18-22)45-32(36-25)39-33(43)44-34(4,5)6;1-13(2)11-15(12-25)20(26)23-19-17(14-7-4-3-5-8-14)22-18-16(21(27)28)9-6-10-24(18)19;1-13(2)12-14(3)20(25)23-19-17(15-8-5-4-6-9-15)22-18-16(21(26)27)10-7-11-24(18)19/h6-15,17,20,23,41H,16,18-19H2,1-5H3,(H,35,43)(H,38,42)(H,36,39,44);7-16,18,20H,3,17,19H2,1-2,4-6H3,(H,35,42)(H,38,41)(H,36,39,43);3-10,13,15,25H,11-12H2,1-2H3,(H,23,26)(H,27,28);4-11,13H,3,12H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: GUJAXUQEQSKFPR-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 461.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.40
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid (CID 158368868) is tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid is C=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.C=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)O)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)O)cccn12.

What is the InChIKey of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is GUJAXUQEQSKFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S.C34H36N6O4S.C21H23N3O4.C21H21N3O3/c1-20(2)16-23(19-41)30(42)38-29-27(22-10-7-6-8-11-22)37-28-24(12-9-15-40(28)29)31(43)35-18-21-13-14-25-26(17-21)46-32(36-25)39-33(44)45-34(3,4)5;1-20(2)17-21(3)30(41)38-29-27(23-11-8-7-9-12-23)37-28-24(13-10-16-40(28)29)31(42)35-19-22-14-15-25-26(18-22)45-32(36-25)39-33(43)44-34(4,5)6;1-13(2)11-15(12-25)20(26)23-19-17(14-7-4-3-5-8-14)22-18-16(21(27)28)9-6-10-24(18)19;1-13(2)12-14(3)20(25)23-19-17(15-8-5-4-6-9-15)22-18-16(21(26)27)10-7-11-24(18)19/h6-15,17,20,23,41H,16,18-19H2,1-5H3,(H,35,43)(H,38,42)(H,36,39,44);7-16,18,20H,3,17,19H2,1-2,4-6H3,(H,35,42)(H,38,41)(H,36,39,43);3-10,13,15,25H,11-12H2,1-2H3,(H,23,26)(H,27,28);4-11,13H,3,12H2,1-2H3,(H,23,25)(H,26,27).

What are the key properties of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid?

tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 2012.40 g/mol, XLogP of 21.44, 32 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[[3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate;3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 158368868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).