9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C46H63N7O10 — CID 176610966

About 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 176610966) has the molecular formula C46H63N7O10 and a molecular weight of 874.05 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 176610966
• Molecular Formula: C46H63N7O10
• Molecular Weight: 874.05 g/mol
• Exact Mass: 873.46
• IUPAC Name: 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• SMILES: COCCC(=O)N1CCC[C@@H]1C(=O)NCCCCC1NC(=O)C(CCCCNC(=O)[C@H]2C[C@H](NC(=O)OC(C)(C)C)CN2C(=O)OCC2c3ccccc3-c3ccccc32)NC1=O
• InChI: InChI=1S/C46H63N7O10/c1-46(2,3)63-44(59)49-29-26-38(53(27-29)45(60)62-28-34-32-16-7-5-14-30(32)31-15-6-8-17-33(31)34)43(58)48-23-12-10-19-36-41(56)50-35(40(55)51-36)18-9-11-22-47-42(57)37-20-13-24-52(37)39(54)21-25-61-4/h5-8,14-17,29,34-38H,9-13,18-28H2,1-4H3,(H,47,57)(H,48,58)(H,49,59)(H,50,56)(H,51,55)/t29-,35?,36?,37+,38+/m0/s1
• InChIKey: ZSAHPHHADDMIFN-MZRCFXMHSA-N
• XLogP: 3.49
• TPSA: 213.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	874.05
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 176610966) is 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is COCCC(=O)N1CCC[C@@H]1C(=O)NCCCCC1NC(=O)C(CCCCNC(=O)[C@H]2C[C@H](NC(=O)OC(C)(C)C)CN2C(=O)OCC2c3ccccc3-c3ccccc32)NC1=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The InChIKey is ZSAHPHHADDMIFN-MZRCFXMHSA-N. The full InChI is InChI=1S/C46H63N7O10/c1-46(2,3)63-44(59)49-29-26-38(53(27-29)45(60)62-28-34-32-16-7-5-14-30(32)31-15-6-8-17-33(31)34)43(58)48-23-12-10-19-36-41(56)50-35(40(55)51-36)18-9-11-22-47-42(57)37-20-13-24-52(37)39(54)21-25-61-4/h5-8,14-17,29,34-38H,9-13,18-28H2,1-4H3,(H,47,57)(H,48,58)(H,49,59)(H,50,56)(H,51,55)/t29-,35?,36?,37+,38+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 874.05 g/mol, XLogP of 3.49, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (2R,4S)-2-[4-[5-[4-[[(2R)-1-(3-methoxypropanoyl)pyrrolidine-2-carbonyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176610966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).