tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

C82H118N16O19S2 — CID 161135549

About tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161135549) has the molecular formula C82H118N16O19S2 and a molecular weight of 1696.07 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161135549
• Molecular Formula: C82H118N16O19S2
• Molecular Weight: 1696.07 g/mol
• Exact Mass: 1694.82
• IUPAC Name: tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1.CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=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)c2cn3ccccc3n2)n1
• InChI: InChI=1S/C41H58N8O9S.C22H24N4O5S.C19H36N4O5/c1-39(2,3)56-32(51)20-25-19-29(49(22-25)35(53)27-23-48-18-14-12-16-31(48)44-27)34-45-28(24-59-34)30(50)21-26(33(52)42-10)15-11-13-17-43-36(46-37(54)57-40(4,5)6)47-38(55)58-41(7,8)9;1-22(2,3)31-18(27)9-13-8-16(19-24-15(12-32-19)21(29)30)26(10-13)20(28)14-11-25-7-5-4-6-17(25)23-14;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/h12,14,16,18,23-26,29H,11,13,15,17,19-22H2,1-10H3,(H,42,52)(H2,43,46,47,54,55);4-7,11-13,16H,8-10H2,1-3H3,(H,29,30);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26)/t25-,26+,29-;13-,16-;13-/m000/s1
• InChIKey: UMTASMAKVQRNKK-FLOJWTGWSA-N
• XLogP: 12.53
• TPSA: 458.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.07
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 161135549) is tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1.CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=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)c2cn3ccccc3n2)n1.

What is the InChIKey of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is UMTASMAKVQRNKK-FLOJWTGWSA-N. The full InChI is InChI=1S/C41H58N8O9S.C22H24N4O5S.C19H36N4O5/c1-39(2,3)56-32(51)20-25-19-29(49(22-25)35(53)27-23-48-18-14-12-16-31(48)44-27)34-45-28(24-59-34)30(50)21-26(33(52)42-10)15-11-13-17-43-36(46-37(54)57-40(4,5)6)47-38(55)58-41(7,8)9;1-22(2,3)31-18(27)9-13-8-16(19-24-15(12-32-19)21(29)30)26(10-13)20(28)14-11-25-7-5-4-6-17(25)23-14;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/h12,14,16,18,23-26,29H,11,13,15,17,19-22H2,1-10H3,(H,42,52)(H2,43,46,47,54,55);4-7,11-13,16H,8-10H2,1-3H3,(H,29,30);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26)/t25-,26+,29-;13-,16-;13-/m000/s1.

What are the key properties of tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1696.07 g/mol, XLogP of 12.53, 25 rotatable bonds, 7 hydrogen bond donors, and 29 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;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161135549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).