(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C47H62N6O10S — CID 71570750

About (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 71570750) has the molecular formula C47H62N6O10S and a molecular weight of 903.11 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 71570750
• Molecular Formula: C47H62N6O10S
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.42
• IUPAC Name: (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCCC1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H62N6O10S/c1-3-31-27-47(31,44(57)51-64(59,60)46(2)20-21-46)50-41(55)36-26-32-28-53(36)43(56)39(29-13-7-8-14-29)49-45(58)63-37-25-30(37)15-5-4-6-17-34-40(61-24-12-23-52-22-11-19-38(52)54)33-16-9-10-18-35(33)48-42(34)62-32/h3,9-10,16,18,29-32,36-37,39H,1,4-8,11-15,17,19-28H2,2H3,(H,49,58)(H,50,55)(H,51,57)/t30-,31+,32-,36+,37-,39+,47-/m1/s1
• InChIKey: DGQKJNAKRVEWRG-ZDDYXGBHSA-N
• XLogP: 4.82
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 71570750) is (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCCC1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is DGQKJNAKRVEWRG-ZDDYXGBHSA-N. The full InChI is InChI=1S/C47H62N6O10S/c1-3-31-27-47(31,44(57)51-64(59,60)46(2)20-21-46)50-41(55)36-26-32-28-53(36)43(56)39(29-13-7-8-14-29)49-45(58)63-37-25-30(37)15-5-4-6-17-34-40(61-24-12-23-52-22-11-19-38(52)54)33-16-9-10-18-35(33)48-42(34)62-32/h3,9-10,16,18,29-32,36-37,39H,1,4-8,11-15,17,19-28H2,2H3,(H,49,58)(H,50,55)(H,51,57)/t30-,31+,32-,36+,37-,39+,47-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide has a molecular weight of 903.11 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 71570750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).