(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

C42H53N5O9S — CID 71450383

IUPAC(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H53N5O9S/c1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31/h3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50)/b13-6+/t25-,29-,31-,34+,35-,36+,42-/m1/s1
InChIKeyXYPHLGHQUSHJJC-HZKQVPLUSA-N
MW803.98 g/mol
LogP4.91
Rot. Bonds8

About (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (PubChem CID 71450383) has the molecular formula C42H53N5O9S and a molecular weight of 803.98 g/mol. Its IUPAC name is (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.

Molecular Properties

Compound Name(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
PubChem CID71450383
Molecular FormulaC42H53N5O9S
Molecular Weight803.98 g/mol
Exact Mass803.36
IUPAC Name(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H53N5O9S/c1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31/h3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50)/b13-6+/t25-,29-,31-,34+,35-,36+,42-/m1/s1
InChIKeyXYPHLGHQUSHJJC-HZKQVPLUSA-N
XLogP4.91
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.98
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?
The IUPAC name of (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (CID 71450383) is (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.
What is the SMILES notation for (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?
The canonical SMILES for (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-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]1CCC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?
The InChIKey is XYPHLGHQUSHJJC-HZKQVPLUSA-N. The full InChI is InChI=1S/C42H53N5O9S/c1-3-29-23-42(29,40(50)46-57(52,53)32-18-19-32)45-37(48)34-22-31-24-47(34)39(49)36(26-11-7-8-12-26)44-41(51)56-35-15-9-14-25(35)10-5-4-6-13-28-20-27-16-17-30(54-2)21-33(27)43-38(28)55-31/h3,6,13,16-17,20-21,25-26,29,31-32,34-36H,1,4-5,7-12,14-15,18-19,22-24H2,2H3,(H,44,51)(H,45,48)(H,46,50)/b13-6+/t25-,29-,31-,34+,35-,36+,42-/m1/s1.
What are the key properties of (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?
(1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide has a molecular weight of 803.98 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13E,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide is sourced from PubChem (CID 71450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).