(3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide

C42H54N6O8S — CID 25254748

About (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide

(3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide (PubChem CID 25254748) has the molecular formula C42H54N6O8S and a molecular weight of 802.99 g/mol. Its IUPAC name is (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide
• PubChem CID: 25254748
• Molecular Formula: C42H54N6O8S
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.37
• IUPAC Name: (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C/Cn1cc(C)c3c4ccccc4nc(c31)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54N6O8S/c1-8-26-21-42(26,38(51)46-57(53,54)28-16-17-28)45-35(49)31-20-27-23-48(31)37(50)34(40(3,4)5)44-39(52)55-24-41(6,7)18-12-9-13-19-47-22-25(2)32-29-14-10-11-15-30(29)43-36(56-27)33(32)47/h8-11,13-15,22,26-28,31,34H,1,12,16-21,23-24H2,2-7H3,(H,44,52)(H,45,49)(H,46,51)/b13-9+/t26-,27-,31+,34-,42-/m1/s1
• InChIKey: DUILAPMAZCDIST-QCVMUJKRSA-N
• XLogP: 5.03
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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 (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide (CID 25254748) is (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C/Cn1cc(C)c3c4ccccc4nc(c31)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide?

The InChIKey is DUILAPMAZCDIST-QCVMUJKRSA-N. The full InChI is InChI=1S/C42H54N6O8S/c1-8-26-21-42(26,38(51)46-57(53,54)28-16-17-28)45-35(49)31-20-27-23-48(31)37(50)34(40(3,4)5)44-39(52)55-24-41(6,7)18-12-9-13-19-47-22-25(2)32-29-14-10-11-15-30(29)43-36(56-27)33(32)47/h8-11,13-15,22,26-28,31,34H,1,12,16-21,23-24H2,2-7H3,(H,44,52)(H,45,49)(H,46,51)/b13-9+/t26-,27-,31+,34-,42-/m1/s1.

What are the key properties of (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide?

(3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide has a molecular weight of 802.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide is sourced from PubChem (CID 25254748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).