methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate

C50H67N5O7 — CID 175028626

About methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate

methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate (PubChem CID 175028626) has the molecular formula C50H67N5O7 and a molecular weight of 850.11 g/mol. Its IUPAC name is methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate
• PubChem CID: 175028626
• Molecular Formula: C50H67N5O7
• Molecular Weight: 850.11 g/mol
• Exact Mass: 849.50
• IUPAC Name: methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate
• SMILES: COC(=O)N(CCCC[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)NC(C)C)C1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C50H67N5O7/c1-33(2)31-37(52-48(59)62-50(5,6)7)28-27-36(32-35-19-10-9-11-20-35)47(58)54-30-18-26-43(54)46(57)53-42(45(56)51-34(3)4)25-16-17-29-55(49(60)61-8)44-40-23-14-12-21-38(40)39-22-13-15-24-41(39)44/h9-15,19-24,27-28,33-34,36-37,42-44H,16-18,25-26,29-32H2,1-8H3,(H,51,56)(H,52,59)(H,53,57)/b28-27+/t36-,37-,42+,43+/m1/s1
• InChIKey: HDNLGDVMPQSEBX-RGJPLQKFSA-N
• XLogP: 8.35
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.11
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate (CID 175028626) is methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate.

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

The canonical SMILES for methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate is COC(=O)N(CCCC[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)NC(C)C)C1c2ccccc2-c2ccccc21.

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

The InChIKey is HDNLGDVMPQSEBX-RGJPLQKFSA-N. The full InChI is InChI=1S/C50H67N5O7/c1-33(2)31-37(52-48(59)62-50(5,6)7)28-27-36(32-35-19-10-9-11-20-35)47(58)54-30-18-26-43(54)46(57)53-42(45(56)51-34(3)4)25-16-17-29-55(49(60)61-8)44-40-23-14-12-21-38(40)39-22-13-15-24-41(39)44/h9-15,19-24,27-28,33-34,36-37,42-44H,16-18,25-26,29-32H2,1-8H3,(H,51,56)(H,52,59)(H,53,57)/b28-27+/t36-,37-,42+,43+/m1/s1.

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

methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate has a molecular weight of 850.11 g/mol, XLogP of 8.35, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]-N-(9H-fluoren-9-yl)carbamate is sourced from PubChem (CID 175028626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).