trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C43H57N3O9S — CID 123348792

About trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123348792) has the molecular formula C43H57N3O9S and a molecular weight of 792.01 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123348792
• Molecular Formula: C43H57N3O9S
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.38
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-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)OC1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H57N3O9S/c1-6-28-23-43(28,41(50)45-56(51,52)31-16-17-31)24-36(47)35-21-30-25-46(35)40(49)32(42(2,3)4)22-39(48)55-37-14-10-12-26(37)11-8-7-9-13-34-38(54-30)20-27-19-29(53-5)15-18-33(27)44-34/h6,15,18-20,26,28,30-32,35,37H,1,7-14,16-17,21-25H2,2-5H3,(H,45,50)/t26-,28-,30-,32-,35+,37?,43-/m1/s1
• InChIKey: PNRCKZRKFZETPI-XOHKRCPDSA-N
• XLogP: 6.23
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123348792) is trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-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)OC1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is PNRCKZRKFZETPI-XOHKRCPDSA-N. The full InChI is InChI=1S/C43H57N3O9S/c1-6-28-23-43(28,41(50)45-56(51,52)31-16-17-31)24-36(47)35-21-30-25-46(35)40(49)32(42(2,3)4)22-39(48)55-37-14-10-12-26(37)11-8-7-9-13-34-38(54-30)20-27-19-29(53-5)15-18-33(27)44-34/h6,15,18-20,26,28,30-32,35,37H,1,7-14,16-17,21-25H2,2-5H3,(H,45,50)/t26-,28-,30-,32-,35+,37?,43-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 792.01 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,18R,26S,29S)-26-tert-butyl-7-methoxy-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123348792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).