cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide

C43H56FN3O9S — CID 58158100

About cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide

cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide (PubChem CID 58158100) has the molecular formula C43H56FN3O9S and a molecular weight of 810.00 g/mol. Its IUPAC name is cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide
• PubChem CID: 58158100
• Molecular Formula: C43H56FN3O9S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.37
• IUPAC Name: cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide
• SMILES: CC[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(cc3ccc(F)cc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56FN3O9S/c1-2-29-23-43(29,42(52)45-57(53,54)32-16-17-32)24-36(48)35-21-31-25-47(35)41(51)34(26-9-5-6-10-26)22-39(49)56-37-13-8-12-27(37)11-4-3-7-18-46-38(55-31)19-28-14-15-30(44)20-33(28)40(46)50/h14-15,19-20,26-27,29,31-32,34-35,37H,2-13,16-18,21-25H2,1H3,(H,45,52)/t27-,29+,31-,34+,35+,37-,43-/m1/s1
• InChIKey: LWHQKQUMHWURCO-VUVKBLSVSA-N
• XLogP: 5.96
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide (CID 58158100) is cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide is CC[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(cc3ccc(F)cc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide?

The InChIKey is LWHQKQUMHWURCO-VUVKBLSVSA-N. The full InChI is InChI=1S/C43H56FN3O9S/c1-2-29-23-43(29,42(52)45-57(53,54)32-16-17-32)24-36(48)35-21-31-25-47(35)41(51)34(26-9-5-6-10-26)22-39(49)56-37-13-8-12-27(37)11-4-3-7-18-46-38(55-31)19-28-14-15-30(44)20-33(28)40(46)50/h14-15,19-20,26-27,29,31-32,34-35,37H,2-13,16-18,21-25H2,1H3,(H,45,52)/t27-,29+,31-,34+,35+,37-,43-/m1/s1.

What are the key properties of cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide?

cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide has a molecular weight of 810.00 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-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-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 58158100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).