trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C41H51N5O8S — CID 123684220

About trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123684220) has the molecular formula C41H51N5O8S and a molecular weight of 773.95 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123684220
• Molecular Formula: C41H51N5O8S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.35
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-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/c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O8S/c1-2-27-22-41(27,40(50)44-55(51,52)30-15-16-30)23-36(47)35-20-29-25-46(35)39(49)31(26-10-5-6-11-26)21-37(48)45-18-17-28(24-45)53-19-9-3-4-14-34-38(54-29)43-33-13-8-7-12-32(33)42-34/h2,4,7-8,12-14,26-31,35H,1,3,5-6,9-11,15-25H2,(H,44,50)/b14-4+/t27-,28+,29-,31+,35+,41-/m1/s1
• InChIKey: DPXUBUZBVAEJHU-SLYDJJASSA-N
• XLogP: 4.36
• TPSA: 165.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	4.36
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,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123684220) is trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-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/c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is DPXUBUZBVAEJHU-SLYDJJASSA-N. The full InChI is InChI=1S/C41H51N5O8S/c1-2-27-22-41(27,40(50)44-55(51,52)30-15-16-30)23-36(47)35-20-29-25-46(35)39(49)31(26-10-5-6-11-26)21-37(48)45-18-17-28(24-45)53-19-9-3-4-14-34-38(54-29)43-33-13-8-7-12-32(33)42-34/h2,4,7-8,12-14,26-31,35H,1,3,5-6,9-11,15-25H2,(H,44,50)/b14-4+/t27-,28+,29-,31+,35+,41-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,13E,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 773.95 g/mol, XLogP of 4.36, 8 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,19S,25S,28S)-25-cyclopentyl-23,26-dioxo-2,18-dioxa-4,11,22,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaen-28-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123684220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).