trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C44H57N3O9S — CID 162128862

About trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 162128862) has the molecular formula C44H57N3O9S and a molecular weight of 804.02 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 162128862
• Molecular Formula: C44H57N3O9S
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.38
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-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](C1CCCC1)CC(=O)O[C@@]1(C)CCC[C@@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H57N3O9S/c1-3-28-24-44(28,42(52)46-57(53,54)31-19-20-31)25-37(48)36-22-30-26-47(36)41(51)34(27-12-7-8-13-27)23-38(49)56-43(2)21-11-15-29(43)14-5-4-6-17-33-39(50)32-16-9-10-18-35(32)45-40(33)55-30/h3,9-10,16,18,27-31,34,36H,1,4-8,11-15,17,19-26H2,2H3,(H,45,50)(H,46,52)/t28-,29+,30-,34+,36+,43+,44-/m1/s1
• InChIKey: ZIKBDHXFYSIXPD-QKAUTEAFSA-N
• XLogP: 6.05
• TPSA: 169.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
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 trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 162128862) is trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-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](C1CCCC1)CC(=O)O[C@@]1(C)CCC[C@@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is ZIKBDHXFYSIXPD-QKAUTEAFSA-N. The full InChI is InChI=1S/C44H57N3O9S/c1-3-28-24-44(28,42(52)46-57(53,54)31-19-20-31)25-37(48)36-22-30-26-47(36)41(51)34(27-12-7-8-13-27)23-38(49)56-43(2)21-11-15-29(43)14-5-4-6-17-33-39(50)32-16-9-10-18-35(32)45-40(33)55-30/h3,9-10,16,18,27-31,34,36H,1,4-8,11-15,17,19-26H2,2H3,(H,45,50)(H,46,52)/t28-,29+,30-,34+,36+,43+,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 804.02 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 162128862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).