trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H53N3O9S — CID 123706201

About trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123706201) has the molecular formula C42H53N3O9S and a molecular weight of 775.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123706201
• Molecular Formula: C42H53N3O9S
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.35
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-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(C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1C/C=C/CCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H53N3O9S/c1-5-28-23-42(28,40(50)43-55(51,52)30-17-18-30)24-34(46)33-21-29-25-45(33)39(49)32(41(2,3)4)22-37(47)54-35-16-11-14-26(35)12-7-6-10-19-44-36(53-29)20-27-13-8-9-15-31(27)38(44)48/h5-9,13,15,20,26,28-30,32-33,35H,1,10-12,14,16-19,21-25H2,2-4H3,(H,43,50)/b7-6+/t26-,28-,29-,32?,33+,35-,42-/m1/s1
• InChIKey: YZPWEOMPSZZOPF-FZPMONRASA-N
• XLogP: 5.22
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	5.22
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,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123706201) is trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-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(C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1C/C=C/CCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is YZPWEOMPSZZOPF-FZPMONRASA-N. The full InChI is InChI=1S/C42H53N3O9S/c1-5-28-23-42(28,40(50)43-55(51,52)30-17-18-30)24-34(46)33-21-29-25-45(33)39(49)32(41(2,3)4)22-37(47)54-35-16-11-14-26(35)12-7-6-10-19-44-36(53-29)20-27-13-8-9-15-31(27)38(44)48/h5-9,13,15,20,26,28-30,32-33,35H,1,10-12,14,16-19,21-25H2,2-4H3,(H,43,50)/b7-6+/t26-,28-,29-,32?,33+,35-,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 775.96 g/mol, XLogP of 5.22, 7 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,15E,18S,22R,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,15-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123706201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).