(1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

C40H48N8O10S — CID 71511257

About (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

(1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (PubChem CID 71511257) has the molecular formula C40H48N8O10S and a molecular weight of 832.94 g/mol. Its IUPAC name is (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• PubChem CID: 71511257
• Molecular Formula: C40H48N8O10S
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.32
• IUPAC Name: (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-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)[C@H](NC(=O)c1cnccn1)COC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H48N8O10S/c1-5-25-17-40(25,37(53)46-59(55,56)27-11-12-27)45-35(51)31-16-26-20-48(31)36(52)32(39(2,3)4)44-34(50)30(43-33(49)29-18-41-13-14-42-29)22-57-15-7-10-23-8-6-9-24-19-47(21-28(23)24)38(54)58-26/h5-10,13-14,18,25-27,30-32H,1,11-12,15-17,19-22H2,2-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,53)/b10-7+/t25-,26-,30-,31+,32-,40-/m1/s1
• InChIKey: BDLWSJGQUBHDDK-VYELMNJGSA-N
• XLogP: 0.94
• TPSA: 235.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The IUPAC name of (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (CID 71511257) is (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-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)[C@H](NC(=O)c1cnccn1)COC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The InChIKey is BDLWSJGQUBHDDK-VYELMNJGSA-N. The full InChI is InChI=1S/C40H48N8O10S/c1-5-25-17-40(25,37(53)46-59(55,56)27-11-12-27)45-35(51)31-16-26-20-48(31)36(52)32(39(2,3)4)44-34(50)30(43-33(49)29-18-41-13-14-42-29)22-57-15-7-10-23-8-6-9-24-19-47(21-28(23)24)38(54)58-26/h5-10,13-14,18,25-27,30-32H,1,11-12,15-17,19-22H2,2-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,53)/b10-7+/t25-,26-,30-,31+,32-,40-/m1/s1.

What are the key properties of (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

(1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide has a molecular weight of 832.94 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is sourced from PubChem (CID 71511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).