methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate

C55H76N6O8 — CID 175032134

About methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate

methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate (PubChem CID 175032134) has the molecular formula C55H76N6O8 and a molecular weight of 949.25 g/mol. Its IUPAC name is methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate
• PubChem CID: 175032134
• Molecular Formula: C55H76N6O8
• Molecular Weight: 949.25 g/mol
• Exact Mass: 948.57
• IUPAC Name: methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate
• SMILES: COC(=O)N(CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C55H76N6O8/c1-36(2)32-39(57-51(65)69-53(3,4)5)29-28-38(33-37-20-12-11-13-21-37)50(64)59-30-19-27-46(59)49(63)58-45(48(62)56-40-34-54(6,7)61(67)55(8,9)35-40)26-18-31-60(52(66)68-10)47-43-24-16-14-22-41(43)42-23-15-17-25-44(42)47/h11-17,20-25,28-29,36,38-40,45-47,67H,18-19,26-27,30-35H2,1-10H3,(H,56,62)(H,57,65)(H,58,63)/b29-28+/t38-,39-,45+,46+/m1/s1
• InChIKey: DESSOOFYVMGLCW-IASCSVTDSA-N
• XLogP: 8.96
• TPSA: 169.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.25
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate?

The IUPAC name of methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate (CID 175032134) is methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate?

The canonical SMILES for methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate is COC(=O)N(CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate?

The InChIKey is DESSOOFYVMGLCW-IASCSVTDSA-N. The full InChI is InChI=1S/C55H76N6O8/c1-36(2)32-39(57-51(65)69-53(3,4)5)29-28-38(33-37-20-12-11-13-21-37)50(64)59-30-19-27-46(59)49(63)58-45(48(62)56-40-34-54(6,7)61(67)55(8,9)35-40)26-18-31-60(52(66)68-10)47-43-24-16-14-22-41(43)42-23-15-17-25-44(42)47/h11-17,20-25,28-29,36,38-40,45-47,67H,18-19,26-27,30-35H2,1-10H3,(H,56,62)(H,57,65)(H,58,63)/b29-28+/t38-,39-,45+,46+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate?

methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate has a molecular weight of 949.25 g/mol, XLogP of 8.96, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate is sourced from PubChem (CID 175032134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).