[(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide

C114H152F2N16O30S3 — CID 162244763

About [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide

[(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide (PubChem CID 162244763) has the molecular formula C114H152F2N16O30S3 and a molecular weight of 2360.75 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide
• PubChem CID: 162244763
• Molecular Formula: C114H152F2N16O30S3
• Molecular Weight: 2360.75 g/mol
• Exact Mass: 2359.00
• IUPAC Name: [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide
• SMILES: C=CC(=O)N1CCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C1)NC(=O)OCC(C)(C)CCCCc1cccc2c1CN(C2)C(=O)O3.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C1=CCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H56N6O10S.C37H48FN5O10S.C36H48FN5O10S/c1-4-34(48)45-18-9-5-6-14-28-20-41(28,37(51)44-58(54,55)30-15-16-30)43-35(49)33-19-29-22-47(33)36(50)32(24-45)42-38(52)56-25-40(2,3)17-8-7-11-26-12-10-13-27-21-46(23-31(26)27)39(53)57-29;1-5-23-17-37(23,33(47)41-54(50,51)25-12-13-25)40-31(45)29-16-24(52-35(49)42-18-22-10-7-11-27(38)26(22)20-42)19-43(29)32(46)28(39-34(48)53-36(2,3)4)14-15-30(44)21-8-6-9-21;1-7-22-16-36(22,32(46)40-53(49,50)25-11-12-25)39-30(44)29-15-24(51-34(48)41-17-21-9-8-10-27(37)26(21)19-41)18-42(29)31(45)28(14-23(43)13-20(2)3)38-33(47)52-35(4,5)6/h4,10,12-13,28-30,32-33H,1,5-9,11,14-25H2,2-3H3,(H,42,52)(H,43,49)(H,44,51);7-8,10-11,23-25,28-29H,5-6,9,12-20H2,1-4H3,(H,39,48)(H,40,45)(H,41,47);8-10,13,22,24-25,28-29H,7,11-12,14-19H2,1-6H3,(H,38,47)(H,39,44)(H,40,46)/t28-,29-,32+,33+,41-;23-,24-,28+,29+,37-;22-,24-,28+,29+,36-/m111/s1
• InChIKey: ZXEKHWIZBKACBG-AGXPIPNDSA-N
• XLogP: 9.09
• TPSA: 596.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.75
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide?

The IUPAC name of [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide (CID 162244763) is [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide.

What is the SMILES notation for [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide?

The canonical SMILES for [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide is C=CC(=O)N1CCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C1)NC(=O)OCC(C)(C)CCCCc1cccc2c1CN(C2)C(=O)O3.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C1=CCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide?

The InChIKey is ZXEKHWIZBKACBG-AGXPIPNDSA-N. The full InChI is InChI=1S/C41H56N6O10S.C37H48FN5O10S.C36H48FN5O10S/c1-4-34(48)45-18-9-5-6-14-28-20-41(28,37(51)44-58(54,55)30-15-16-30)43-35(49)33-19-29-22-47(33)36(50)32(24-45)42-38(52)56-25-40(2,3)17-8-7-11-26-12-10-13-27-21-46(23-31(26)27)39(53)57-29;1-5-23-17-37(23,33(47)41-54(50,51)25-12-13-25)40-31(45)29-16-24(52-35(49)42-18-22-10-7-11-27(38)26(22)20-42)19-43(29)32(46)28(39-34(48)53-36(2,3)4)14-15-30(44)21-8-6-9-21;1-7-22-16-36(22,32(46)40-53(49,50)25-11-12-25)39-30(44)29-15-24(51-34(48)41-17-21-9-8-10-27(37)26(21)19-41)18-42(29)31(45)28(14-23(43)13-20(2)3)38-33(47)52-35(4,5)6/h4,10,12-13,28-30,32-33H,1,5-9,11,14-25H2,2-3H3,(H,42,52)(H,43,49)(H,44,51);7-8,10-11,23-25,28-29H,5-6,9,12-20H2,1-4H3,(H,39,48)(H,40,45)(H,41,47);8-10,13,22,24-25,28-29H,7,11-12,14-19H2,1-6H3,(H,38,47)(H,39,44)(H,40,46)/t28-,29-,32+,33+,41-;23-,24-,28+,29+,37-;22-,24-,28+,29+,36-/m111/s1.

What are the key properties of [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide?

[(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide has a molecular weight of 2360.75 g/mol, XLogP of 9.09, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide is sourced from PubChem (CID 162244763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).