(1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide

C121H173N15O29S3 — CID 160947602

About (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide

(1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide (PubChem CID 160947602) has the molecular formula C121H173N15O29S3 and a molecular weight of 2397.99 g/mol. Its IUPAC name is (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide
• PubChem CID: 160947602
• Molecular Formula: C121H173N15O29S3
• Molecular Weight: 2397.99 g/mol
• Exact Mass: 2396.17
• IUPAC Name: (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)CO2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)CO2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H59N5O9S.C40H59N5O10S.C40H55N5O10S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(40(4)18-8-6-9-19-40)42-37(50)54-25-39(2,3)17-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29;2*1-7-27-18-40(27,36(49)43-56(51,52)29-14-15-29)42-34(47)32-17-28-20-45(32)35(48)31(22-55-38(2,3)4)41-37(50)54-24-39(5,6)16-9-8-11-25-12-10-13-26-19-44(21-30(25)26)33(46)23-53-28/h11,13-14,28-30,32-33H,5-10,12,15-25H2,1-4H3,(H,42,50)(H,43,47)(H,44,49);10,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,50)(H,42,47)(H,43,49);7-8,10-13,27-29,31-32H,1,9,14-24H2,2-6H3,(H,41,50)(H,42,47)(H,43,49)/b;;11-8-/t28-,29-,32+,33-,41-;2*27-,28-,31+,32+,40-/m111/s1
• InChIKey: SVIAEBYQIAMAJS-ILDGROILSA-N
• XLogP: 10.82
• TPSA: 560.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.99
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide?

The IUPAC name of (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide (CID 160947602) is (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide.

What is the SMILES notation for (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide?

The canonical SMILES for (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)CO2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)CO2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide?

The InChIKey is SVIAEBYQIAMAJS-ILDGROILSA-N. The full InChI is InChI=1S/C41H59N5O9S.C40H59N5O10S.C40H55N5O10S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(40(4)18-8-6-9-19-40)42-37(50)54-25-39(2,3)17-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29;2*1-7-27-18-40(27,36(49)43-56(51,52)29-14-15-29)42-34(47)32-17-28-20-45(32)35(48)31(22-55-38(2,3)4)41-37(50)54-24-39(5,6)16-9-8-11-25-12-10-13-26-19-44(21-30(25)26)33(46)23-53-28/h11,13-14,28-30,32-33H,5-10,12,15-25H2,1-4H3,(H,42,50)(H,43,47)(H,44,49);10,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,50)(H,42,47)(H,43,49);7-8,10-13,27-29,31-32H,1,9,14-24H2,2-6H3,(H,41,50)(H,42,47)(H,43,49)/b;;11-8-/t28-,29-,32+,33-,41-;2*27-,28-,31+,32+,40-/m111/s1.

What are the key properties of (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide?

(1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide has a molecular weight of 2397.99 g/mol, XLogP of 10.82, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,22S,25S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7,9,11,13-tetraene-25-carboxamide;(1R,21S,24S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide;(1R,22S,25S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,17-dimethyl-22-[(2-methylpropan-2-yl)oxymethyl]-4,20,23-trioxo-2,19-dioxa-5,21,24-triazatetracyclo[22.2.1.15,8.07,12]octacosa-7(12),8,10-triene-25-carboxamide is sourced from PubChem (CID 160947602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).