[1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

C35H45N4O7P — CID 66791693

About [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

[1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (PubChem CID 66791693) has the molecular formula C35H45N4O7P and a molecular weight of 664.74 g/mol. Its IUPAC name is [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
• PubChem CID: 66791693
• Molecular Formula: C35H45N4O7P
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.30
• IUPAC Name: [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)CCCc1ccc3ccnc(c3c1)O2)P(C)(=O)O
• InChI: InChI=1S/C35H45N4O7P/c1-4-26-19-35(26,47(3,43)44)38-31(40)29-18-27-20-39(29)33(41)30(25-11-6-5-7-12-25)37-34(42)45-21-22(2)9-8-10-23-13-14-24-15-16-36-32(46-27)28(24)17-23/h4,13-17,25-27,29-30H,1-2,5-12,18-21H2,3H3,(H,37,42)(H,38,40)(H,43,44)/t26?,27-,29+,30+,35?/m1/s1
• InChIKey: NSYTVLSNVSRNDH-NBXFTODUSA-N
• XLogP: 5.07
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The IUPAC name of [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (CID 66791693) is [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

What is the SMILES notation for [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The canonical SMILES for [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)CCCc1ccc3ccnc(c3c1)O2)P(C)(=O)O.

What is the InChIKey of [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The InChIKey is NSYTVLSNVSRNDH-NBXFTODUSA-N. The full InChI is InChI=1S/C35H45N4O7P/c1-4-26-19-35(26,47(3,43)44)38-31(40)29-18-27-20-39(29)33(41)30(25-11-6-5-7-12-25)37-34(42)45-21-22(2)9-8-10-23-13-14-24-15-16-36-32(46-27)28(24)17-23/h4,13-17,25-27,29-30H,1-2,5-12,18-21H2,3H3,(H,37,42)(H,38,40)(H,43,44)/t26?,27-,29+,30+,35?/m1/s1.

What are the key properties of [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

[1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid has a molecular weight of 664.74 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3R,5S,8S)-8-cyclohexyl-13-methylidene-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid is sourced from PubChem (CID 66791693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).