[(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid

C35H51N4O9P — CID 89002867

About [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid

[(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid (PubChem CID 89002867) has the molecular formula C35H51N4O9P and a molecular weight of 702.79 g/mol. Its IUPAC name is [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid
• PubChem CID: 89002867
• Molecular Formula: C35H51N4O9P
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.34
• IUPAC Name: [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid
• 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)OC[C@@H](C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)OCC
• InChI: InChI=1S/C35H51N4O9P/c1-7-25-17-35(25,49(44,45)47-8-2)37-30(40)28-16-26-19-39(28)31(41)29(34(4,5)6)36-32(42)46-21-22(3)12-9-10-13-23-14-11-15-24-18-38(20-27(23)24)33(43)48-26/h7,11,14-15,22,25-26,28-29H,1,8-10,12-13,16-21H2,2-6H3,(H,36,42)(H,37,40)(H,44,45)/t22-,25+,26+,28-,29+,35-/m0/s1
• InChIKey: NRFKBLZGERCCKO-PYWJEULGSA-N
• XLogP: 4.85
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	4.85
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 [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid (CID 89002867) is [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid 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)OC[C@@H](C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)OCC.

What is the InChIKey of [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid?

The InChIKey is NRFKBLZGERCCKO-PYWJEULGSA-N. The full InChI is InChI=1S/C35H51N4O9P/c1-7-25-17-35(25,49(44,45)47-8-2)37-30(40)28-16-26-19-39(28)31(41)29(34(4,5)6)36-32(42)46-21-22(3)12-9-10-13-23-14-11-15-24-18-38(20-27(23)24)33(43)48-26/h7,11,14-15,22,25-26,28-29H,1,8-10,12-13,16-21H2,2-6H3,(H,36,42)(H,37,40)(H,44,45)/t22-,25+,26+,28-,29+,35-/m0/s1.

What are the key properties of [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid?

[(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid has a molecular weight of 702.79 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(1R,16S,21S,24S)-21-tert-butyl-16-methyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 89002867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).