9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C55H64FN7O8 — CID 177118636

About 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177118636) has the molecular formula C55H64FN7O8 and a molecular weight of 970.16 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177118636
• Molecular Formula: C55H64FN7O8
• Molecular Weight: 970.16 g/mol
• Exact Mass: 969.48
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)NCCCCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1
• InChI: InChI=1S/C55H64FN7O8/c1-55(2,3)71-53(68)58-49(37-16-6-4-7-17-37)51(66)57-26-14-5-15-27-63(54(69)70-35-45-40-20-10-8-18-38(40)39-19-9-11-21-41(39)45)34-48(64)61-28-30-62(31-29-61)52(67)44-32-36(24-25-46(44)56)33-47-42-22-12-13-23-43(42)50(65)60-59-47/h8-13,18-25,32,37,45,49H,4-7,14-17,26-31,33-35H2,1-3H3,(H,57,66)(H,58,68)(H,60,65)/t49-/m1/s1
• InChIKey: VTNUMWZGIIUEFO-ANFMRNGASA-N
• XLogP: 7.95
• TPSA: 183.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.16
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177118636) is 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)NCCCCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is VTNUMWZGIIUEFO-ANFMRNGASA-N. The full InChI is InChI=1S/C55H64FN7O8/c1-55(2,3)71-53(68)58-49(37-16-6-4-7-17-37)51(66)57-26-14-5-15-27-63(54(69)70-35-45-40-20-10-8-18-38(40)39-19-9-11-21-41(39)45)34-48(64)61-28-30-62(31-29-61)52(67)44-32-36(24-25-46(44)56)33-47-42-22-12-13-23-43(42)50(65)60-59-47/h8-13,18-25,32,37,45,49H,4-7,14-17,26-31,33-35H2,1-3H3,(H,57,66)(H,58,68)(H,60,65)/t49-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 970.16 g/mol, XLogP of 7.95, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[5-[[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).