tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate

C82H110N12O21S3 — CID 160858573

About tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate

tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate (PubChem CID 160858573) has the molecular formula C82H110N12O21S3 and a molecular weight of 1696.05 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate
• PubChem CID: 160858573
• Molecular Formula: C82H110N12O21S3
• Molecular Weight: 1696.05 g/mol
• Exact Mass: 1694.71
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate
• SMILES: C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC
• InChI: InChI=1S/C54H70N8O13S2.C28H40N4O8S/c1-9-33-29-54(33,49(66)61-77(69,70)45-22-17-16-20-38(45)57-46(63)23-13-11-10-12-21-39(48(65)72-8)59-51(67)74-34-18-14-15-19-34)60-47(64)43-27-36(30-62(43)52(68)75-53(4,5)6)73-44-28-41(42-31-76-50(58-42)55-32(2)3)56-40-26-35(71-7)24-25-37(40)44;1-3-19-18-28(19,29)26(35)32-41(37,38)23-16-11-10-14-21(23)30-24(33)17-7-5-4-6-15-22(25(34)39-2)31-27(36)40-20-12-8-9-13-20/h9,16-17,20,22,24-26,28,31-34,36,39,43H,1,10-15,18-19,21,23,27,29-30H2,2-8H3,(H,55,58)(H,57,63)(H,59,67)(H,60,64)(H,61,66);3,10-11,14,16,19-20,22H,1,4-9,12-13,15,17-18,29H2,2H3,(H,30,33)(H,31,36)(H,32,35)/t33-,36-,39+,43+,54-;19-,22+,28-/m11/s1
• InChIKey: SKELMPBTXCIGSC-LTAADGGWSA-N
• XLogP: 10.88
• TPSA: 454.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.05
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate (CID 160858573) is tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate?

The InChIKey is SKELMPBTXCIGSC-LTAADGGWSA-N. The full InChI is InChI=1S/C54H70N8O13S2.C28H40N4O8S/c1-9-33-29-54(33,49(66)61-77(69,70)45-22-17-16-20-38(45)57-46(63)23-13-11-10-12-21-39(48(65)72-8)59-51(67)74-34-18-14-15-19-34)60-47(64)43-27-36(30-62(43)52(68)75-53(4,5)6)73-44-28-41(42-31-76-50(58-42)55-32(2)3)56-40-26-35(71-7)24-25-37(40)44;1-3-19-18-28(19,29)26(35)32-41(37,38)23-16-11-10-14-21(23)30-24(33)17-7-5-4-6-15-22(25(34)39-2)31-27(36)40-20-12-8-9-13-20/h9,16-17,20,22,24-26,28,31-34,36,39,43H,1,10-15,18-19,21,23,27,29-30H2,2-8H3,(H,55,58)(H,57,63)(H,59,67)(H,60,64)(H,61,66);3,10-11,14,16,19-20,22H,1,4-9,12-13,15,17-18,29H2,2H3,(H,30,33)(H,31,36)(H,32,35)/t33-,36-,39+,43+,54-;19-,22+,28-/m11/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate?

tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate has a molecular weight of 1696.05 g/mol, XLogP of 10.88, 38 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate is sourced from PubChem (CID 160858573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).