(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

C105H135N17O24S3 — CID 158325012

About (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (PubChem CID 158325012) has the molecular formula C105H135N17O24S3 and a molecular weight of 2115.53 g/mol. Its IUPAC name is (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
• PubChem CID: 158325012
• Molecular Formula: C105H135N17O24S3
• Molecular Weight: 2115.53 g/mol
• Exact Mass: 2113.90
• IUPAC Name: (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CC/C=C/c1cccc3c1CN(C3)C(=O)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](C(C)C)NC(=O)N(C)CC/C=C/c1cccc3c1CN(C3)C(=O)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](C1CCCC1)NC(=O)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H45N5O8S.C35H46N6O8S.C34H44N6O8S/c1-2-25-18-36(25,34(45)39-50(47,48)27-15-16-27)38-32(43)29-17-26-20-41(29)33(44)31(23-10-6-7-11-23)37-30(42)14-5-3-4-9-22-12-8-13-24-19-40(21-28(22)24)35(46)49-26;1-6-23-17-35(23,31(44)38-50(47,48)25-13-14-25)37-29(42)27-16-24-19-41(27)30(43)28(34(2,3)4)36-32(45)39(5)15-8-7-10-21-11-9-12-22-18-40(20-26(21)22)33(46)49-24;1-5-23-16-34(23,31(43)37-49(46,47)25-12-13-25)36-29(41)27-15-24-18-40(27)30(42)28(20(2)3)35-32(44)38(4)14-7-6-9-21-10-8-11-22-17-39(19-26(21)22)33(45)48-24/h2,4,8-9,12-13,23,25-27,29,31H,1,3,5-7,10-11,14-21H2,(H,37,42)(H,38,43)(H,39,45);6-7,9-12,23-25,27-28H,1,8,13-20H2,2-5H3,(H,36,45)(H,37,42)(H,38,44);5-6,8-11,20,23-25,27-28H,1,7,12-19H2,2-4H3,(H,35,44)(H,36,41)(H,37,43)/b9-4+;10-7+;9-6+/t25-,26-,29+,31+,36-;23-,24-,27+,28-,35-;23-,24-,27+,28+,34-/m111/s1
• InChIKey: GPHLUTYRMOINSD-YDMDTYMASA-N
• XLogP: 6.76
• TPSA: 520.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2115.53
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The IUPAC name of (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (CID 158325012) is (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

What is the SMILES notation for (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The canonical SMILES for (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CC/C=C/c1cccc3c1CN(C3)C(=O)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](C(C)C)NC(=O)N(C)CC/C=C/c1cccc3c1CN(C3)C(=O)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](C1CCCC1)NC(=O)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The InChIKey is GPHLUTYRMOINSD-YDMDTYMASA-N. The full InChI is InChI=1S/C36H45N5O8S.C35H46N6O8S.C34H44N6O8S/c1-2-25-18-36(25,34(45)39-50(47,48)27-15-16-27)38-32(43)29-17-26-20-41(29)33(44)31(23-10-6-7-11-23)37-30(42)14-5-3-4-9-22-12-8-13-24-19-40(21-28(22)24)35(46)49-26;1-6-23-17-35(23,31(44)38-50(47,48)25-13-14-25)37-29(42)27-16-24-19-41(27)30(43)28(34(2,3)4)36-32(45)39(5)15-8-7-10-21-11-9-12-22-18-40(20-26(21)22)33(46)49-24;1-5-23-16-34(23,31(43)37-49(46,47)25-12-13-25)36-29(41)27-15-24-18-40(27)30(42)28(20(2)3)35-32(44)38(4)14-7-6-9-21-10-8-11-22-17-39(19-26(21)22)33(45)48-24/h2,4,8-9,12-13,23,25-27,29,31H,1,3,5-7,10-11,14-21H2,(H,37,42)(H,38,43)(H,39,45);6-7,9-12,23-25,27-28H,1,8,13-20H2,2-5H3,(H,36,45)(H,37,42)(H,38,44);5-6,8-11,20,23-25,27-28H,1,7,12-19H2,2-4H3,(H,35,44)(H,36,41)(H,37,43)/b9-4+;10-7+;9-6+/t25-,26-,29+,31+,36-;23-,24-,27+,28-,35-;23-,24-,27+,28+,34-/m111/s1.

What are the key properties of (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide has a molecular weight of 2115.53 g/mol, XLogP of 6.76, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide;(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-19-propan-2-yl-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide is sourced from PubChem (CID 158325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).