tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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

C36H49ClN10O8S — CID 137473145

IUPACtert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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
SMILESCNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@H]2C[C@@H](NC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C36H49ClN10O8S/c1-20(48)40-22-15-26(47(17-22)31(51)24-18-46-16-21(37)12-13-27(46)41-24)30-43-25(19-56-30)29(50)42-23(28(49)38-8)11-9-10-14-39-32(44-33(52)54-35(2,3)4)45-34(53)55-36(5,6)7/h12-13,16,18-19,22-23,26H,9-11,14-15,17H2,1-8H3,(H,38,49)(H,40,48)(H,42,50)(H2,39,44,45,52,53)/t22-,23+,26-/m1/s1
InChIKeyOWMKFZSDCJIFDU-MVERNJQCSA-N
MW817.37 g/mol
LogP3.96
Rot. Bonds11

About tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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,4R)-4-acetamido-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 137473145) has the molecular formula C36H49ClN10O8S and a molecular weight of 817.37 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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 Nametert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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 CID137473145
Molecular FormulaC36H49ClN10O8S
Molecular Weight817.37 g/mol
Exact Mass816.31
IUPAC Nametert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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
SMILESCNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@H]2C[C@@H](NC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C36H49ClN10O8S/c1-20(48)40-22-15-26(47(17-22)31(51)24-18-46-16-21(37)12-13-27(46)41-24)30-43-25(19-56-30)29(50)42-23(28(49)38-8)11-9-10-14-39-32(44-33(52)54-35(2,3)4)45-34(53)55-36(5,6)7/h12-13,16,18-19,22-23,26H,9-11,14-15,17H2,1-8H3,(H,38,49)(H,40,48)(H,42,50)(H2,39,44,45,52,53)/t22-,23+,26-/m1/s1
InChIKeyOWMKFZSDCJIFDU-MVERNJQCSA-N
XLogP3.96
TPSA226.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.37
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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,4R)-4-acetamido-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 137473145) is tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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,4R)-4-acetamido-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,4R)-4-acetamido-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]2C[C@@H](NC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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 OWMKFZSDCJIFDU-MVERNJQCSA-N. The full InChI is InChI=1S/C36H49ClN10O8S/c1-20(48)40-22-15-26(47(17-22)31(51)24-18-46-16-21(37)12-13-27(46)41-24)30-43-25(19-56-30)29(50)42-23(28(49)38-8)11-9-10-14-39-32(44-33(52)54-35(2,3)4)45-34(53)55-36(5,6)7/h12-13,16,18-19,22-23,26H,9-11,14-15,17H2,1-8H3,(H,38,49)(H,40,48)(H,42,50)(H2,39,44,45,52,53)/t22-,23+,26-/m1/s1.
What are the key properties of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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,4R)-4-acetamido-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 817.37 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4R)-4-acetamido-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 137473145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).