(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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

C47H66N6O10S — CID 148595853

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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 148595853) has the molecular formula C47H66N6O10S and a molecular weight of 907.14 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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: 148595853
• Molecular Formula: C47H66N6O10S
• Molecular Weight: 907.14 g/mol
• Exact Mass: 906.46
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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](C)C(C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1C3CNCC1COC3)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H66N6O10S/c1-8-27(2)47(7,43(56)52-64(58,59)46(6)18-19-46)51-40(54)35-21-31-24-53(35)42(55)39(45(3,4)5)50-44(57)62-36-20-28(36)14-10-9-11-16-33-38(32-15-12-13-17-34(32)49-41(33)61-31)63-37-29-22-48-23-30(37)26-60-25-29/h8,12-13,15,17,27-31,35-37,39,48H,1,9-11,14,16,18-26H2,2-7H3,(H,50,57)(H,51,54)(H,52,56)/t27-,28+,29?,30?,31+,35-,36+,37?,39+,47?/m0/s1
• InChIKey: NBNOMUFGDKDOTN-RWWDCDQHSA-N
• XLogP: 4.54
• TPSA: 203.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.14
LogP ≤ 5	4.54
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,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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 148595853) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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](C)C(C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1C3CNCC1COC3)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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 NBNOMUFGDKDOTN-RWWDCDQHSA-N. The full InChI is InChI=1S/C47H66N6O10S/c1-8-27(2)47(7,43(56)52-64(58,59)46(6)18-19-46)51-40(54)35-21-31-24-53(35)42(55)39(45(3,4)5)50-44(57)62-36-20-28(36)14-10-9-11-16-33-38(32-15-12-13-17-34(32)49-41(33)61-31)63-37-29-22-48-23-30(37)26-60-25-29/h8,12-13,15,17,27-31,35-37,39,48H,1,9-11,14,16,18-26H2,2-7H3,(H,50,57)(H,51,54)(H,52,56)/t27-,28+,29?,30?,31+,35-,36+,37?,39+,47?/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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 907.14 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-22,25-dioxo-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 148595853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).