trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C43H54N4O9S — CID 123959495

About trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123959495) has the molecular formula C43H54N4O9S and a molecular weight of 802.99 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123959495
• Molecular Formula: C43H54N4O9S
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.36
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-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)N1CC[C@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H54N4O9S/c1-3-30-23-43(30,42(51)45-57(52,53)34-14-15-34)24-38(48)37-21-33-26-47(37)41(50)35(27-9-6-7-10-27)22-39(49)46-17-16-32(25-46)55-18-8-4-5-11-29-19-28-12-13-31(54-2)20-36(28)44-40(29)56-33/h3,5,11-13,19-20,27,30,32-35,37H,1,4,6-10,14-18,21-26H2,2H3,(H,45,51)/b11-5+/t30-,32-,33-,35+,37+,43-/m1/s1
• InChIKey: QTQSXUPPWOGSJD-LXNNQMDWSA-N
• XLogP: 4.97
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	4.97
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,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123959495) is trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-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)N1CC[C@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is QTQSXUPPWOGSJD-LXNNQMDWSA-N. The full InChI is InChI=1S/C43H54N4O9S/c1-3-30-23-43(30,42(51)45-57(52,53)34-14-15-34)24-38(48)37-21-33-26-47(37)41(50)35(27-9-6-7-10-27)22-39(49)46-17-16-32(25-46)55-18-8-4-5-11-29-19-28-12-13-31(54-2)20-36(28)44-40(29)56-33/h3,5,11-13,19-20,27,30,32-35,37H,1,4,6-10,14-18,21-26H2,2H3,(H,45,51)/b11-5+/t30-,32-,33-,35+,37+,43-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 802.99 g/mol, XLogP of 4.97, 9 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,13E,19R,25S,28S)-25-cyclopentyl-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,27-triazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123959495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).