trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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

C44H60N4O10S — CID 123704073

About trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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

trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 123704073) has the molecular formula C44H60N4O10S and a molecular weight of 837.05 g/mol. Its IUPAC name is trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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: trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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: 123704073
• Molecular Formula: C44H60N4O10S
• Molecular Weight: 837.05 g/mol
• Exact Mass: 836.40
• IUPAC Name: trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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: CCCCCC[C@@H]1CC(=O)O[C@@H]2CCC[C@H]2CC/C=C/Cn2c(nc3cccc(OC)c3c2=O)O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC)N(C2)C1=O
• InChI: InChI=1S/C44H60N4O10S/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/h8,11,13,17,19,28-32,34,36H,4-7,9-10,12,14-16,18,20-27H2,1-3H3,(H,46,53)/b11-8+/t28-,29-,30-,31-,34+,36-,44-/m1/s1
• InChIKey: FCQZMKDHFLOSBJ-XMSOBYLDSA-N
• XLogP: 5.78
• 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	837.05
LogP ≤ 5	5.78
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 trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 123704073) is trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 CCCCCC[C@@H]1CC(=O)O[C@@H]2CCC[C@H]2CC/C=C/Cn2c(nc3cccc(OC)c3c2=O)O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC)N(C2)C1=O.

What is the InChIKey of trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 FCQZMKDHFLOSBJ-XMSOBYLDSA-N. The full InChI is InChI=1S/C44H60N4O10S/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/h8,11,13,17,19,28-32,34,36H,4-7,9-10,12,14-16,18,20-27H2,1-3H3,(H,46,53)/b11-8+/t28-,29-,30-,31-,34+,36-,44-/m1/s1.

What are the key properties of trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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?

trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 837.05 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-cyclopropylsulfonyl-2-ethyl-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 123704073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).