tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid

C75H112N10O20S2 — CID 158271653

About tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid

tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid (PubChem CID 158271653) has the molecular formula C75H112N10O20S2 and a molecular weight of 1537.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
• PubChem CID: 158271653
• Molecular Formula: C75H112N10O20S2
• Molecular Weight: 1537.90 g/mol
• Exact Mass: 1536.75
• IUPAC Name: tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC
• InChI: InChI=1S/C38H57N5O10S.C37H55N5O10S/c1-6-26-25-38(26,41-32(44)30-21-16-24-43(30)36(48)53-37(2,3)4)34(46)42-54(49,50)31-22-14-13-19-28(31)39-23-15-9-7-8-10-20-29(33(45)51-5)40-35(47)52-27-17-11-12-18-27;1-5-25-24-37(25,40-31(43)29-20-15-23-42(29)35(48)52-36(2,3)4)33(46)41-53(49,50)30-21-13-12-18-27(30)38-22-14-8-6-7-9-19-28(32(44)45)39-34(47)51-26-16-10-11-17-26/h6,13-14,19,22,26-27,29-30,39H,1,7-12,15-18,20-21,23-25H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);5,12-13,18,21,25-26,28-29,38H,1,6-11,14-17,19-20,22-24H2,2-4H3,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/t26-,29+,30+,38-;25-,28+,29+,37-/m11/s1
• InChIKey: GJCJQCWSAJXDJB-ACJNFEEASA-N
• XLogP: 9.74
• TPSA: 408.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.90
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?

The IUPAC name of tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid (CID 158271653) is tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid.

What is the SMILES notation for tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?

The canonical SMILES for tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC.

What is the InChIKey of tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?

The InChIKey is GJCJQCWSAJXDJB-ACJNFEEASA-N. The full InChI is InChI=1S/C38H57N5O10S.C37H55N5O10S/c1-6-26-25-38(26,41-32(44)30-21-16-24-43(30)36(48)53-37(2,3)4)34(46)42-54(49,50)31-22-14-13-19-28(31)39-23-15-9-7-8-10-20-29(33(45)51-5)40-35(47)52-27-17-11-12-18-27;1-5-25-24-37(25,40-31(43)29-20-15-23-42(29)35(48)52-36(2,3)4)33(46)41-53(49,50)30-21-13-12-18-27(30)38-22-14-8-6-7-9-19-28(32(44)45)39-34(47)51-26-16-10-11-17-26/h6,13-14,19,22,26-27,29-30,39H,1,7-12,15-18,20-21,23-25H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);5,12-13,18,21,25-26,28-29,38H,1,6-11,14-17,19-20,22-24H2,2-4H3,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/t26-,29+,30+,38-;25-,28+,29+,37-/m11/s1.

What are the key properties of tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?

tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid has a molecular weight of 1537.90 g/mol, XLogP of 9.74, 36 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid is sourced from PubChem (CID 158271653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).