(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C46H62N4O9S — CID 158052418

About (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158052418) has the molecular formula C46H62N4O9S and a molecular weight of 847.09 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 158052418
• Molecular Formula: C46H62N4O9S
• Molecular Weight: 847.09 g/mol
• Exact Mass: 846.42
• IUPAC Name: (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1CN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C46H62N4O9S/c1-6-30-25-46(30,43(54)48-60(55,56)45(5)16-17-45)26-38(51)37-23-31-27-50(37)42(53)35(44(2,3)4)24-40(52)59-39-22-29(39)12-8-7-9-14-33-34(28-49-18-20-57-21-19-49)32-13-10-11-15-36(32)47-41(33)58-31/h6,10-11,13,15,29-31,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,48,54)/t29-,30-,31-,35-,37+,39-,46?/m1/s1
• InChIKey: FJQIDDPJKCZRRD-CACACTKESA-N
• XLogP: 5.67
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.09
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158052418) is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1CN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is FJQIDDPJKCZRRD-CACACTKESA-N. The full InChI is InChI=1S/C46H62N4O9S/c1-6-30-25-46(30,43(54)48-60(55,56)45(5)16-17-45)26-38(51)37-23-31-27-50(37)42(53)35(44(2,3)4)24-40(52)59-39-22-29(39)12-8-7-9-14-33-34(28-49-18-20-57-21-19-49)32-13-10-11-15-36(32)47-41(33)58-31/h6,10-11,13,15,29-31,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,48,54)/t29-,30-,31-,35-,37+,39-,46?/m1/s1.

What are the key properties of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 847.09 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(morpholin-4-ylmethyl)-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).