(1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C38H49N3O8S2 — CID 159603073

About (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159603073) has the molecular formula C38H49N3O8S2 and a molecular weight of 739.96 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159603073
• Molecular Formula: C38H49N3O8S2
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.30
• IUPAC Name: (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)[C@@H](C)CSC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H49N3O8S2/c1-6-26-17-38(26,35(45)39-51(47,48)28-12-13-28)18-33(43)31-15-27-20-41(31)34(44)30(37(3,4)5)16-32(42)23(2)22-50-14-8-11-24-9-7-10-25-19-40(21-29(24)25)36(46)49-27/h6-11,23,26-28,30-31H,1,12-22H2,2-5H3,(H,39,45)/b11-8+/t23-,26+,27+,30+,31-,38+/m0/s1
• InChIKey: MLSRBMUPFBANSW-QMSWBWEOSA-N
• XLogP: 4.89
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159603073) is (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)[C@@H](C)CSC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is MLSRBMUPFBANSW-QMSWBWEOSA-N. The full InChI is InChI=1S/C38H49N3O8S2/c1-6-26-17-38(26,35(45)39-51(47,48)28-12-13-28)18-33(43)31-15-27-20-41(31)34(44)30(37(3,4)5)16-32(42)23(2)22-50-14-8-11-24-9-7-10-25-19-40(21-29(24)25)36(46)49-27/h6-11,23,26-28,30-31H,1,12-22H2,2-5H3,(H,39,45)/b11-8+/t23-,26+,27+,30+,31-,38+/m0/s1.

What are the key properties of (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 739.96 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(1R,12E,17R,20S,23S)-20-tert-butyl-17-methyl-3,18,21-trioxo-2-oxa-15-thia-4,22-diazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159603073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).