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

C34H46ClN9O8S — CID 137473049

IUPACtert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C34H46ClN9O8S/c1-33(2,3)51-31(49)41-30(42-32(50)52-34(4,5)6)37-13-9-8-10-21(26(46)36-7)39-27(47)23-18-53-28(40-23)24-14-20(45)16-44(24)29(48)22-17-43-15-19(35)11-12-25(43)38-22/h11-12,15,17-18,20-21,24,45H,8-10,13-14,16H2,1-7H3,(H,36,46)(H,39,47)(H2,37,41,42,49,50)/t20-,21-,24+/m0/s1
InChIKeyPZXGQKCLBJGMFU-AWRGLXIESA-N
MW776.32 g/mol
LogP3.81
Rot. Bonds10

About tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 137473049) has the molecular formula C34H46ClN9O8S and a molecular weight of 776.32 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID137473049
Molecular FormulaC34H46ClN9O8S
Molecular Weight776.32 g/mol
Exact Mass775.29
IUPAC Nametert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C34H46ClN9O8S/c1-33(2,3)51-31(49)41-30(42-32(50)52-34(4,5)6)37-13-9-8-10-21(26(46)36-7)39-27(47)23-18-53-28(40-23)24-14-20(45)16-44(24)29(48)22-17-43-15-19(35)11-12-25(43)38-22/h11-12,15,17-18,20-21,24,45H,8-10,13-14,16H2,1-7H3,(H,36,46)(H,39,47)(H2,37,41,42,49,50)/t20-,21-,24+/m0/s1
InChIKeyPZXGQKCLBJGMFU-AWRGLXIESA-N
XLogP3.81
TPSA217.95 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.32
LogP ≤ 53.81
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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 137473049) is tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is PZXGQKCLBJGMFU-AWRGLXIESA-N. The full InChI is InChI=1S/C34H46ClN9O8S/c1-33(2,3)51-31(49)41-30(42-32(50)52-34(4,5)6)37-13-9-8-10-21(26(46)36-7)39-27(47)23-18-53-28(40-23)24-14-20(45)16-44(24)29(48)22-17-43-15-19(35)11-12-25(43)38-22/h11-12,15,17-18,20-21,24,45H,8-10,13-14,16H2,1-7H3,(H,36,46)(H,39,47)(H2,37,41,42,49,50)/t20-,21-,24+/m0/s1.
What are the key properties of tert-butyl N-[N'-[(5S)-5-[[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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 776.32 g/mol, XLogP of 3.81, 10 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,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-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 137473049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).