ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate

C44H60N6O11S — CID 71456000

About ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate

ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate (PubChem CID 71456000) has the molecular formula C44H60N6O11S and a molecular weight of 881.06 g/mol. Its IUPAC name is ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate
• PubChem CID: 71456000
• Molecular Formula: C44H60N6O11S
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.40
• IUPAC Name: ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H60N6O11S/c1-7-28-23-44(28,40(53)48-62(56,57)30-16-17-30)47-38(51)33-20-29-24-50(33)39(52)37(26-13-10-9-11-14-26)46-41(54)60-25-43(3,4)18-12-15-27-19-31-32(21-34(27)58-6)45-36(22-35(31)61-29)49(5)42(55)59-8-2/h7,19,21-22,26,28-30,33,37H,1,8-18,20,23-25H2,2-6H3,(H,46,54)(H,47,51)(H,48,53)/t28-,29-,33+,37+,44-/m1/s1
• InChIKey: KMTGWPAWXTXCOU-MESQVVTOSA-N
• XLogP: 4.89
• TPSA: 211.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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 ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?

The IUPAC name of ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate (CID 71456000) is ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate.

What is the SMILES notation for ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?

The canonical SMILES for ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?

The InChIKey is KMTGWPAWXTXCOU-MESQVVTOSA-N. The full InChI is InChI=1S/C44H60N6O11S/c1-7-28-23-44(28,40(53)48-62(56,57)30-16-17-30)47-38(51)33-20-29-24-50(33)39(52)37(26-13-10-9-11-14-26)46-41(54)60-25-43(3,4)18-12-15-27-19-31-32(21-34(27)58-6)45-36(22-35(31)61-29)49(5)42(55)59-8-2/h7,19,21-22,26,28-30,33,37H,1,8-18,20,23-25H2,2-6H3,(H,46,54)(H,47,51)(H,48,53)/t28-,29-,33+,37+,44-/m1/s1.

What are the key properties of ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?

ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate has a molecular weight of 881.06 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate is sourced from PubChem (CID 71456000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).