tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate

C43H56N6O11S — CID 140665119

About tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate

tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate (PubChem CID 140665119) has the molecular formula C43H56N6O11S and a molecular weight of 865.02 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate
• PubChem CID: 140665119
• Molecular Formula: C43H56N6O11S
• Molecular Weight: 865.02 g/mol
• Exact Mass: 864.37
• IUPAC Name: tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56N6O11S/c1-6-28-22-43(28,40(53)48-61(55,56)30-14-15-30)47-37(51)33-21-29-23-49(33)39(52)35(25-11-8-7-9-12-25)46-36(50)32(45-41(54)60-42(2,3)4)24-58-18-10-13-27-19-31-26(20-34(27)57-5)16-17-44-38(31)59-29/h6,10,13,16-17,19-20,25,28-30,32-33,35H,1,7-9,11-12,14-15,18,21-24H2,2-5H3,(H,45,54)(H,46,50)(H,47,51)(H,48,53)/b13-10-/t28-,29-,32+,33+,35+,43-/m1/s1
• InChIKey: YESGAEKKVVOAEN-SYRCMMQPSA-N
• XLogP: 3.26
• TPSA: 220.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.02
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate (CID 140665119) is tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate?

The InChIKey is YESGAEKKVVOAEN-SYRCMMQPSA-N. The full InChI is InChI=1S/C43H56N6O11S/c1-6-28-22-43(28,40(53)48-61(55,56)30-14-15-30)47-37(51)33-21-29-23-49(33)39(52)35(25-11-8-7-9-12-25)46-36(50)32(45-41(54)60-42(2,3)4)24-58-18-10-13-27-19-31-26(20-34(27)57-5)16-17-44-38(31)59-29/h6,10,13,16-17,19-20,25,28-30,32-33,35H,1,7-9,11-12,14-15,18,21-24H2,2-5H3,(H,45,54)(H,46,50)(H,47,51)(H,48,53)/b13-10-/t28-,29-,32+,33+,35+,43-/m1/s1.

What are the key properties of tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate?

tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate has a molecular weight of 865.02 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate is sourced from PubChem (CID 140665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).