(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C38H54N4O7S — CID 70688448

IUPAC(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(C)(C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H54N4O7S/c1-6-27-19-38(27,35(45)40-50(47,48)29-15-16-29)39-33(43)32-18-28-22-42(32)34(44)30(24(2)3)20-37(4,5)17-10-8-7-9-12-25-13-11-14-26-21-41(23-31(25)26)36(46)49-28/h6,11,13-14,24,27-30,32H,1,7-10,12,15-23H2,2-5H3,(H,39,43)(H,40,45)/t27-,28-,30+,32+,38-/m1/s1
InChIKeyINTWKRRMQSXEHJ-OAEVGVJKSA-N
MW710.94 g/mol
LogP4.97
Rot. Bonds7

About (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 70688448) has the molecular formula C38H54N4O7S and a molecular weight of 710.94 g/mol. Its IUPAC name is (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

Compound Name(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
PubChem CID70688448
Molecular FormulaC38H54N4O7S
Molecular Weight710.94 g/mol
Exact Mass710.37
IUPAC Name(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(C)(C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H54N4O7S/c1-6-27-19-38(27,35(45)40-50(47,48)29-15-16-29)39-33(43)32-18-28-22-42(32)34(44)30(24(2)3)20-37(4,5)17-10-8-7-9-12-25-13-11-14-26-21-41(23-31(25)26)36(46)49-28/h6,11,13-14,24,27-30,32H,1,7-10,12,15-23H2,2-5H3,(H,39,43)(H,40,45)/t27-,28-,30+,32+,38-/m1/s1
InChIKeyINTWKRRMQSXEHJ-OAEVGVJKSA-N
XLogP4.97
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.94
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The IUPAC name of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 70688448) is (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.
What is the SMILES notation for (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The canonical SMILES for (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(C)(C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The InChIKey is INTWKRRMQSXEHJ-OAEVGVJKSA-N. The full InChI is InChI=1S/C38H54N4O7S/c1-6-27-19-38(27,35(45)40-50(47,48)29-15-16-29)39-33(43)32-18-28-22-42(32)34(44)30(24(2)3)20-37(4,5)17-10-8-7-9-12-25-13-11-14-26-21-41(23-31(25)26)36(46)49-28/h6,11,13-14,24,27-30,32H,1,7-10,12,15-23H2,2-5H3,(H,39,43)(H,40,45)/t27-,28-,30+,32+,38-/m1/s1.
What are the key properties of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 710.94 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,18-dimethyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 70688448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).