trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H54ClN3O9S — CID 123533571

About trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123533571) has the molecular formula C42H54ClN3O9S and a molecular weight of 812.43 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123533571
• Molecular Formula: C42H54ClN3O9S
• Molecular Weight: 812.43 g/mol
• Exact Mass: 811.33
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-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)O[C@@H]1CCC[C@H]1CCCCCn1c(cc3cc(Cl)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54ClN3O9S/c1-5-27-22-42(27,40(51)44-56(52,53)30-14-15-30)23-34(47)33-20-29-24-46(33)39(50)32(41(2,3)4)21-37(48)55-35-12-9-11-25(35)10-7-6-8-17-45-36(54-29)19-26-18-28(43)13-16-31(26)38(45)49/h5,13,16,18-19,25,27,29-30,32-33,35H,1,6-12,14-15,17,20-24H2,2-4H3,(H,44,51)/t25-,27-,29-,32-,33+,35-,42-/m1/s1
• InChIKey: PBCCAULCJBCHHT-YOSNQMAHSA-N
• XLogP: 6.10
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.43
LogP ≤ 5	6.10
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,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123533571) is trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-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)O[C@@H]1CCC[C@H]1CCCCCn1c(cc3cc(Cl)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is PBCCAULCJBCHHT-YOSNQMAHSA-N. The full InChI is InChI=1S/C42H54ClN3O9S/c1-5-27-22-42(27,40(51)44-56(52,53)30-14-15-30)23-34(47)33-20-29-24-46(33)39(50)32(41(2,3)4)21-37(48)55-35-12-9-11-25(35)10-7-6-8-17-45-36(54-29)19-26-18-28(43)13-16-31(26)38(45)49/h5,13,16,18-19,25,27,29-30,32-33,35H,1,6-12,14-15,17,20-24H2,2-4H3,(H,44,51)/t25-,27-,29-,32-,33+,35-,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 812.43 g/mol, XLogP of 6.10, 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,18R,22R,26S,29S)-26-tert-butyl-7-chloro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123533571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).