(3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

C47H62N6O9S — CID 149216165

About (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

(3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide (PubChem CID 149216165) has the molecular formula C47H62N6O9S and a molecular weight of 887.11 g/mol. Its IUPAC name is (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
• PubChem CID: 149216165
• Molecular Formula: C47H62N6O9S
• Molecular Weight: 887.11 g/mol
• Exact Mass: 886.43
• IUPAC Name: (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)C23CC2/C=C/CCCCCC2NC(=O)OC4CC4CCC/C=C\c4c(nc5ccccc5c4OCCN4CCCCC4)OC4CC(C(=O)N3)N(C4)C2=O)CC1
• InChI: InChI=1S/C47H62N6O9S/c1-46(21-22-46)63(58,59)51-44(56)47-29-32(47)16-8-3-2-4-10-20-37-43(55)53-30-33(28-38(53)41(54)50-47)61-42-35(18-9-5-7-15-31-27-39(31)62-45(57)49-37)40(34-17-11-12-19-36(34)48-42)60-26-25-52-23-13-6-14-24-52/h8-9,11-12,16-19,31-33,37-39H,2-7,10,13-15,20-30H2,1H3,(H,49,57)(H,50,54)(H,51,56)/b16-8+,18-9-
• InChIKey: XHNWMBCJKOMJDN-FNTYQEAQSA-N
• XLogP: 5.52
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The IUPAC name of (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide (CID 149216165) is (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide.

What is the SMILES notation for (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The canonical SMILES for (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2/C=C/CCCCCC2NC(=O)OC4CC4CCC/C=C\c4c(nc5ccccc5c4OCCN4CCCCC4)OC4CC(C(=O)N3)N(C4)C2=O)CC1.

What is the InChIKey of (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The InChIKey is XHNWMBCJKOMJDN-FNTYQEAQSA-N. The full InChI is InChI=1S/C47H62N6O9S/c1-46(21-22-46)63(58,59)51-44(56)47-29-32(47)16-8-3-2-4-10-20-37-43(55)53-30-33(28-38(53)41(54)50-47)61-42-35(18-9-5-7-15-31-27-39(31)62-45(57)49-37)40(34-17-11-12-19-36(34)48-42)60-26-25-52-23-13-6-14-24-52/h8-9,11-12,16-19,31-33,37-39H,2-7,10,13-15,20-30H2,1H3,(H,49,57)(H,50,54)(H,51,56)/b16-8+,18-9-.

What are the key properties of (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

(3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide has a molecular weight of 887.11 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide is sourced from PubChem (CID 149216165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).