tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate

C77H107Cl2N15O18S2 — CID 159393979

About tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate

tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate (PubChem CID 159393979) has the molecular formula C77H107Cl2N15O18S2 and a molecular weight of 1665.83 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate
• PubChem CID: 159393979
• Molecular Formula: C77H107Cl2N15O18S2
• Molecular Weight: 1665.83 g/mol
• Exact Mass: 1663.67
• IUPAC Name: tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate
• SMILES: CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3cc(Cl)ccc3n2)C1
• InChI: InChI=1S/C41H56ClN7O10S.C19H36N4O5.C17H15ClN4O3S/c1-39(2,3)57-32(51)18-24-17-29(49(20-24)34(52)27-22-48-21-26(42)14-15-31(48)44-27)33-45-28(23-60-33)30(50)19-25(35(53)56-10)13-11-12-16-43-36(46-37(54)58-40(4,5)6)47-38(55)59-41(7,8)9;1-8-14(24)13(20)11-9-10-12-21-15(22-16(25)27-18(2,3)4)23-17(26)28-19(5,6)7;1-9-4-13(15-20-12(8-26-15)17(24)25)22(5-9)16(23)11-7-21-6-10(18)2-3-14(21)19-11/h14-15,21-25,29H,11-13,16-20H2,1-10H3,(H2,43,46,47,54,55);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26);2-3,6-9,13H,4-5H2,1H3,(H,24,25)/t24-,25+,29-;13-;9-,13+/m001/s1
• InChIKey: LMMBYIPTDWWTTG-YMHGMGNHSA-N
• XLogP: 13.55
• TPSA: 429.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.83
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate?

The IUPAC name of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate (CID 159393979) is tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate.

What is the SMILES notation for tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate?

The canonical SMILES for tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate is CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3cc(Cl)ccc3n2)C1.

What is the InChIKey of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate?

The InChIKey is LMMBYIPTDWWTTG-YMHGMGNHSA-N. The full InChI is InChI=1S/C41H56ClN7O10S.C19H36N4O5.C17H15ClN4O3S/c1-39(2,3)57-32(51)18-24-17-29(49(20-24)34(52)27-22-48-21-26(42)14-15-31(48)44-27)33-45-28(23-60-33)30(50)19-25(35(53)56-10)13-11-12-16-43-36(46-37(54)58-40(4,5)6)47-38(55)59-41(7,8)9;1-8-14(24)13(20)11-9-10-12-21-15(22-16(25)27-18(2,3)4)23-17(26)28-19(5,6)7;1-9-4-13(15-20-12(8-26-15)17(24)25)22(5-9)16(23)11-7-21-6-10(18)2-3-14(21)19-11/h14-15,21-25,29H,11-13,16-20H2,1-10H3,(H2,43,46,47,54,55);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26);2-3,6-9,13H,4-5H2,1H3,(H,24,25)/t24-,25+,29-;13-;9-,13+/m001/s1.

What are the key properties of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate?

tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate has a molecular weight of 1665.83 g/mol, XLogP of 13.55, 23 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate is sourced from PubChem (CID 159393979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).