(1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 153079366

About (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 153079366) has the molecular formula C47H66N6O10S and a molecular weight of 907.14 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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: 153079366
• Molecular Formula: C47H66N6O10S
• Molecular Weight: 907.14 g/mol
• Exact Mass: 906.46
• IUPAC Name: (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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](C1CCOCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H66N6O10S/c1-6-29(2)47(4,44(56)51-64(58,59)46(3)20-21-46)50-41(54)37-27-33-28-53(37)43(55)39(30-18-24-60-25-19-30)49-45(57)63-38-26-31(38)12-8-7-9-14-35-40(61-32-16-22-52(5)23-17-32)34-13-10-11-15-36(34)48-42(35)62-33/h6,10-11,13,15,29-33,37-39H,1,7-9,12,14,16-28H2,2-5H3,(H,49,57)(H,50,54)(H,51,56)/t29-,31+,33+,37-,38+,39-,47?/m0/s1
• InChIKey: VMYNDMXCYJOUEJ-GYJHIFHWSA-N
• XLogP: 4.78
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.14
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 153079366) is (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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](C1CCOCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 VMYNDMXCYJOUEJ-GYJHIFHWSA-N. The full InChI is InChI=1S/C47H66N6O10S/c1-6-29(2)47(4,44(56)51-64(58,59)46(3)20-21-46)50-41(54)37-27-33-28-53(37)43(55)39(30-18-24-60-25-19-30)49-45(57)63-38-26-31(38)12-8-7-9-14-35-40(61-32-16-22-52(5)23-17-32)34-13-10-11-15-36(34)48-42(35)62-33/h6,10-11,13,15,29-33,37-39H,1,7-9,12,14,16-28H2,2-5H3,(H,49,57)(H,50,54)(H,51,56)/t29-,31+,33+,37-,38+,39-,47?/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-N-[(3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-(1-methylpiperidin-4-yl)oxy-24-(oxan-4-yl)-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 153079366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).