cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C44H58N4O10S — CID 58158075

About cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide

cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 58158075) has the molecular formula C44H58N4O10S and a molecular weight of 835.03 g/mol. Its IUPAC name is cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 58158075
• Molecular Formula: C44H58N4O10S
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.39
• IUPAC Name: cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCCCC)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H58N4O10S/c1-4-6-7-9-15-29-23-38(50)58-36-18-12-16-28(36)14-10-8-11-22-47-41(52)39-33(17-13-19-37(39)56-3)45-43(47)57-31-24-34(48(27-31)40(29)51)35(49)26-44(25-30(44)5-2)42(53)46-59(54,55)32-20-21-32/h5,8,11,13,17,19,28-32,34,36H,2,4,6-7,9-10,12,14-16,18,20-27H2,1,3H3,(H,46,53)/b11-8+/t28-,29-,30+,31-,34+,36-,44-/m1/s1
• InChIKey: KBIXYUZYQUQKHQ-JXGBRFLYSA-N
• XLogP: 5.55
• TPSA: 180.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 58158075) is cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCCCC)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is KBIXYUZYQUQKHQ-JXGBRFLYSA-N. The full InChI is InChI=1S/C44H58N4O10S/c1-4-6-7-9-15-29-23-38(50)58-36-18-12-16-28(36)14-10-8-11-22-47-41(52)39-33(17-13-19-37(39)56-3)45-43(47)57-31-24-34(48(27-31)40(29)51)35(49)26-44(25-30(44)5-2)42(53)46-59(54,55)32-20-21-32/h5,8,11,13,17,19,28-32,34,36H,2,4,6-7,9-10,12,14-16,18,20-27H2,1,3H3,(H,46,53)/b11-8+/t28-,29-,30+,31-,34+,36-,44-/m1/s1.

What are the key properties of cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 835.03 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,14E,18S,22R,26R,29S)-26-hexyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58158075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).