(1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C53H72N4O9S — CID 159249237

About (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159249237) has the molecular formula C53H72N4O9S and a molecular weight of 941.24 g/mol. Its IUPAC name is (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159249237
• Molecular Formula: C53H72N4O9S
• Molecular Weight: 941.24 g/mol
• Exact Mass: 940.50
• IUPAC Name: (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccc3c1OCCCN1CCCC(C)(C)C1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C53H72N4O9S/c1-4-37-31-53(37,51(61)55-67(62,63)39-23-24-39)32-45(58)44-29-38-33-57(44)50(60)42(35-15-8-9-16-35)30-47(59)66-46-22-12-18-36(46)17-6-5-7-20-41-48(40-19-10-11-21-43(40)54-49(41)65-38)64-28-14-27-56-26-13-25-52(2,3)34-56/h4-5,7,10-11,19,21,35-39,42,44,46H,1,6,8-9,12-18,20,22-34H2,2-3H3,(H,55,61)/b7-5+/t36-,37?,38-,42+,44+,46-,53-/m1/s1
• InChIKey: KVBQPRGGWRCTRC-AKNVJUPMSA-N
• XLogP: 8.03
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.24
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
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)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159249237) is (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cc1c(nc3ccccc3c1OCCCN1CCCC(C)(C)C1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is KVBQPRGGWRCTRC-AKNVJUPMSA-N. The full InChI is InChI=1S/C53H72N4O9S/c1-4-37-31-53(37,51(61)55-67(62,63)39-23-24-39)32-45(58)44-29-38-33-57(44)50(60)42(35-15-8-9-16-35)30-47(59)66-46-22-12-18-36(46)17-6-5-7-20-41-48(40-19-10-11-21-43(40)54-49(41)65-38)64-28-14-27-56-26-13-25-52(2,3)34-56/h4-5,7,10-11,19,21,35-39,42,44,46H,1,6,8-9,12-18,20,22-34H2,2-3H3,(H,55,61)/b7-5+/t36-,37?,38-,42+,44+,46-,53-/m1/s1.

What are the key properties of (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 941.24 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-11-[3-(3,3-dimethylpiperidin-1-yl)propoxy]-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159249237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).