tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C34H46ClN9O7S — CID 137473006

About tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 137473006) has the molecular formula C34H46ClN9O7S and a molecular weight of 760.32 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 137473006
• Molecular Formula: C34H46ClN9O7S
• Molecular Weight: 760.32 g/mol
• Exact Mass: 759.29
• IUPAC Name: tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@H]2CCCN2C(=O)c2cn3cc(Cl)ccc3n2)n1
• InChI: InChI=1S/C34H46ClN9O7S/c1-33(2,3)50-31(48)41-30(42-32(49)51-34(4,5)6)37-15-9-8-11-21(26(45)36-7)39-27(46)23-19-52-28(40-23)24-12-10-16-44(24)29(47)22-18-43-17-20(35)13-14-25(43)38-22/h13-14,17-19,21,24H,8-12,15-16H2,1-7H3,(H,36,45)(H,39,46)(H2,37,41,42,48,49)/t21-,24+/m0/s1
• InChIKey: WBJBCPQRJFJWDO-XUZZJYLKSA-N
• XLogP: 4.84
• TPSA: 197.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.32
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 137473006) is tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@H]2CCCN2C(=O)c2cn3cc(Cl)ccc3n2)n1.

What is the InChIKey of tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is WBJBCPQRJFJWDO-XUZZJYLKSA-N. The full InChI is InChI=1S/C34H46ClN9O7S/c1-33(2,3)50-31(48)41-30(42-32(49)51-34(4,5)6)37-15-9-8-11-21(26(45)36-7)39-27(46)23-19-52-28(40-23)24-12-10-16-44(24)29(47)22-18-43-17-20(35)13-14-25(43)38-22/h13-14,17-19,21,24H,8-12,15-16H2,1-7H3,(H,36,45)(H,39,46)(H2,37,41,42,48,49)/t21-,24+/m0/s1.

What are the key properties of tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 760.32 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[(5S)-5-[[2-[(2R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 137473006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).