2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid

C66H76N4O6 — CID 164923633

About 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid

2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid (PubChem CID 164923633) has the molecular formula C66H76N4O6 and a molecular weight of 1021.36 g/mol. Its IUPAC name is 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid
• PubChem CID: 164923633
• Molecular Formula: C66H76N4O6
• Molecular Weight: 1021.36 g/mol
• Exact Mass: 1020.58
• IUPAC Name: 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid
• SMILES: O=C(O)CN1CCCCCN(c2ccc([C@@H]3c4ccc(OOC(=O)CN5CCC6(CCCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)CC5)cc4CC[C@@H]3c3ccccc3)cc2)CCC1
• InChI: InChI=1S/C66H76N4O6/c71-56-26-30-60-52(44-56)20-28-58(48-12-4-1-5-13-48)64(60)50-18-24-55(25-19-50)70-39-10-32-66(35-43-70)33-41-68(42-34-66)47-63(74)76-75-57-27-31-61-53(45-57)21-29-59(49-14-6-2-7-15-49)65(61)51-16-22-54(23-17-51)69-38-9-3-8-36-67(37-11-40-69)46-62(72)73/h1-2,4-7,12-19,22-27,30-31,44-45,58-59,64-65,71H,3,8-11,20-21,28-29,32-43,46-47H2,(H,72,73)/t58-,59-,64+,65+/m1/s1
• InChIKey: VFEGVDQTJWQYLU-QZZQXIKGSA-N
• XLogP: 12.49
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.36
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid?

The IUPAC name of 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid (CID 164923633) is 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid is O=C(O)CN1CCCCCN(c2ccc([C@@H]3c4ccc(OOC(=O)CN5CCC6(CCCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)CC5)cc4CC[C@@H]3c3ccccc3)cc2)CCC1.

What is the InChIKey of 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid?

The InChIKey is VFEGVDQTJWQYLU-QZZQXIKGSA-N. The full InChI is InChI=1S/C66H76N4O6/c71-56-26-30-60-52(44-56)20-28-58(48-12-4-1-5-13-48)64(60)50-18-24-55(25-19-50)70-39-10-32-66(35-43-70)33-41-68(42-34-66)47-63(74)76-75-57-27-31-61-53(45-57)21-29-59(49-14-6-2-7-15-49)65(61)51-16-22-54(23-17-51)69-38-9-3-8-36-67(37-11-40-69)46-62(72)73/h1-2,4-7,12-19,22-27,30-31,44-45,58-59,64-65,71H,3,8-11,20-21,28-29,32-43,46-47H2,(H,72,73)/t58-,59-,64+,65+/m1/s1.

What are the key properties of 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid?

2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid has a molecular weight of 1021.36 g/mol, XLogP of 12.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid is sourced from PubChem (CID 164923633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).