methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C52H69N5O9 — CID 154944740

About methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 154944740) has the molecular formula C52H69N5O9 and a molecular weight of 908.15 g/mol. Its IUPAC name is methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
• PubChem CID: 154944740
• Molecular Formula: C52H69N5O9
• Molecular Weight: 908.15 g/mol
• Exact Mass: 907.51
• IUPAC Name: methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
• SMILES: COC(=O)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C52H69N5O9/c1-33(2)30-37(54-51(63)66-52(5,6)7)27-26-36(31-35-18-10-9-11-19-35)48(60)57-29-17-25-44(57)46(58)56-45(34(3)4)47(59)55-43(49(61)64-8)24-16-28-53-50(62)65-32-42-40-22-14-12-20-38(40)39-21-13-15-23-41(39)42/h9-15,18-23,26-27,33-34,36-37,42-45H,16-17,24-25,28-32H2,1-8H3,(H,53,62)(H,54,63)(H,55,59)(H,56,58)/b27-26+/t36-,37-,43?,44?,45?/m1/s1
• InChIKey: NTZOVZNRYJSXCV-SEZICSDWSA-N
• XLogP: 7.45
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.15
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The IUPAC name of methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 154944740) is methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The canonical SMILES for methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is COC(=O)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C.

What is the InChIKey of methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The InChIKey is NTZOVZNRYJSXCV-SEZICSDWSA-N. The full InChI is InChI=1S/C52H69N5O9/c1-33(2)30-37(54-51(63)66-52(5,6)7)27-26-36(31-35-18-10-9-11-19-35)48(60)57-29-17-25-44(57)46(58)56-45(34(3)4)47(59)55-43(49(61)64-8)24-16-28-53-50(62)65-32-42-40-22-14-12-20-38(40)39-21-13-15-23-41(39)42/h9-15,18-23,26-27,33-34,36-37,42-45H,16-17,24-25,28-32H2,1-8H3,(H,53,62)(H,54,63)(H,55,59)(H,56,58)/b27-26+/t36-,37-,43?,44?,45?/m1/s1.

What are the key properties of methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 908.15 g/mol, XLogP of 7.45, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 154944740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).