(1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide

C41H55N5O9S — CID 45107256

About (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide

(1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide (PubChem CID 45107256) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide.

Molecular Properties

• Compound Name: (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide
• PubChem CID: 45107256
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-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)O[C@@H]1CCC[C@H]1CCCCCCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H55N5O9S/c1-5-27-23-41(27,38(50)44-56(52,53)29-18-19-29)43-35(47)31-22-28-24-46(31)37(49)34(40(2,3)4)42-39(51)55-32-17-12-15-25(32)13-8-6-7-11-20-45-33(54-28)21-26-14-9-10-16-30(26)36(45)48/h5,9-10,14,16,21,25,27-29,31-32,34H,1,6-8,11-13,15,17-20,22-24H2,2-4H3,(H,42,51)(H,43,47)(H,44,50)/t25-,27-,28-,31+,32-,34-,41-/m1/s1
• InChIKey: HHNCPTKENZXIRY-CXQXCYDFSA-N
• XLogP: 4.29
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The IUPAC name of (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide (CID 45107256) is (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide.

What is the SMILES notation for (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The canonical SMILES for (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-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)O[C@@H]1CCC[C@H]1CCCCCCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The InChIKey is HHNCPTKENZXIRY-CXQXCYDFSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-5-27-23-41(27,38(50)44-56(52,53)29-18-19-29)43-35(47)31-22-28-24-46(31)37(49)34(40(2,3)4)42-39(51)55-32-17-12-15-25(32)13-8-6-7-11-20-45-33(54-28)21-26-14-9-10-16-30(26)36(45)48/h5,9-10,14,16,21,25,27-29,31-32,34H,1,6-8,11-13,15,17-20,22-24H2,2-4H3,(H,42,51)(H,43,47)(H,44,50)/t25-,27-,28-,31+,32-,34-,41-/m1/s1.

What are the key properties of (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

(1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide has a molecular weight of 793.98 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide is sourced from PubChem (CID 45107256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).