[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

C37H51N4O8P — CID 24965174

About [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (PubChem CID 24965174) has the molecular formula C37H51N4O8P and a molecular weight of 710.81 g/mol. Its IUPAC name is [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
• PubChem CID: 24965174
• Molecular Formula: C37H51N4O8P
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.34
• IUPAC Name: [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)P(C)(=O)O
• InChI: InChI=1S/C37H51N4O8P/c1-6-26-20-37(26,50(5,45)46)40-32(42)29-19-27-21-41(29)34(43)31(23-11-8-7-9-12-23)39-35(44)48-22-36(2,3)15-10-13-25-17-28-24(18-30(25)47-4)14-16-38-33(28)49-27/h6,14,16-18,23,26-27,29,31H,1,7-13,15,19-22H2,2-5H3,(H,39,44)(H,40,42)(H,45,46)/t26?,27-,29+,31+,37?/m1/s1
• InChIKey: ZDVQKLJPKVUJPT-FENGQTSGSA-N
• XLogP: 5.55
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The IUPAC name of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (CID 24965174) is [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

What is the SMILES notation for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The canonical SMILES for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)P(C)(=O)O.

What is the InChIKey of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The InChIKey is ZDVQKLJPKVUJPT-FENGQTSGSA-N. The full InChI is InChI=1S/C37H51N4O8P/c1-6-26-20-37(26,50(5,45)46)40-32(42)29-19-27-21-41(29)34(43)31(23-11-8-7-9-12-23)39-35(44)48-22-36(2,3)15-10-13-25-17-28-24(18-30(25)47-4)14-16-38-33(28)49-27/h6,14,16-18,23,26-27,29,31H,1,7-13,15,19-22H2,2-5H3,(H,39,44)(H,40,42)(H,45,46)/t26?,27-,29+,31+,37?/m1/s1.

What are the key properties of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid has a molecular weight of 710.81 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid is sourced from PubChem (CID 24965174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).