(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C122H144N14O22S2 — CID 157335973

About (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 157335973) has the molecular formula C122H144N14O22S2 and a molecular weight of 2222.70 g/mol. Its IUPAC name is (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 157335973
• Molecular Formula: C122H144N14O22S2
• Molecular Weight: 2222.70 g/mol
• Exact Mass: 2221.00
• IUPAC Name: (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)CCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCC(C)(C)C/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C42H51N5O7S.C40H47N5O8S.C40H46N4O7/c1-3-5-16-34-40(50)47-26-30(23-36(47)39(49)45-42(25-29(42)4-2)41(51)46-55(52,53)31-19-20-31)54-37-24-35(28-14-10-8-11-15-28)43-33-21-18-27(22-32(33)37)13-9-6-7-12-17-38(48)44-34;1-4-27-22-40(27,38(48)44-54(50,51)29-15-16-29)43-36(46)33-20-28-23-45(33)37(47)35(24(2)3)42-39(49)52-18-10-6-7-11-25-14-17-31-30(19-25)34(53-28)21-32(41-31)26-12-8-5-9-13-26;1-5-7-15-31-36(46)44-23-28(20-33(44)35(45)43-40(37(47)48)22-27(40)6-2)51-34-21-32(26-13-9-8-10-14-26)41-30-17-16-25(19-29(30)34)12-11-18-39(3,4)24-50-38(49)42-31/h4,8,10-11,14-15,18,21-22,24,29-31,34,36H,2-3,5-7,9,12-13,16-17,19-20,23,25-26H2,1H3,(H,44,48)(H,45,49)(H,46,51);4-5,8-9,12-14,17,19,21,24,27-29,33,35H,1,6-7,10-11,15-16,18,20,22-23H2,2-3H3,(H,42,49)(H,43,46)(H,44,48);6,8-14,16-17,19,21,27-28,31,33H,2,5,7,15,18,20,22-24H2,1,3-4H3,(H,42,49)(H,43,45)(H,47,48)/b;;12-11-/t29-,30-,34+,36+,42-;27-,28-,33+,35+,40-;27-,28-,31+,33+,40-/m111/s1
• InChIKey: BFVNALNMSWYRLQ-WYWPCGMTSA-N
• XLogP: 15.62
• TPSA: 484.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.70
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 157335973) is (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)CCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCC(C)(C)C/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is BFVNALNMSWYRLQ-WYWPCGMTSA-N. The full InChI is InChI=1S/C42H51N5O7S.C40H47N5O8S.C40H46N4O7/c1-3-5-16-34-40(50)47-26-30(23-36(47)39(49)45-42(25-29(42)4-2)41(51)46-55(52,53)31-19-20-31)54-37-24-35(28-14-10-8-11-15-28)43-33-21-18-27(22-32(33)37)13-9-6-7-12-17-38(48)44-34;1-4-27-22-40(27,38(48)44-54(50,51)29-15-16-29)43-36(46)33-20-28-23-45(33)37(47)35(24(2)3)42-39(49)52-18-10-6-7-11-25-14-17-31-30(19-25)34(53-28)21-32(41-31)26-12-8-5-9-13-26;1-5-7-15-31-36(46)44-23-28(20-33(44)35(45)43-40(37(47)48)22-27(40)6-2)51-34-21-32(26-13-9-8-10-14-26)41-30-17-16-25(19-29(30)34)12-11-18-39(3,4)24-50-38(49)42-31/h4,8,10-11,14-15,18,21-22,24,29-31,34,36H,2-3,5-7,9,12-13,16-17,19-20,23,25-26H2,1H3,(H,44,48)(H,45,49)(H,46,51);4-5,8-9,12-14,17,19,21,24,27-29,33,35H,1,6-7,10-11,15-16,18,20,22-23H2,2-3H3,(H,42,49)(H,43,46)(H,44,48);6,8-14,16-17,19,21,27-28,31,33H,2,5,7,15,18,20,22-24H2,1,3-4H3,(H,42,49)(H,43,45)(H,47,48)/b;;12-11-/t29-,30-,34+,36+,42-;27-,28-,33+,35+,40-;27-,28-,31+,33+,40-/m111/s1.

What are the key properties of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 2222.70 g/mol, XLogP of 15.62, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S,15E)-8-butyl-13,13-dimethyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 157335973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).