methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate

C47H76N6O10 — CID 154951420

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate (PubChem CID 154951420) has the molecular formula C47H76N6O10 and a molecular weight of 885.16 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
• PubChem CID: 154951420
• Molecular Formula: C47H76N6O10
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.56
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
• SMILES: COC(=O)[C@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C47H76N6O10/c1-30(2)26-34(49-44(59)63-45(5,6)7)23-22-33(27-32-18-14-13-15-19-32)41(56)52-25-17-21-37(52)39(54)51-38(31(3)4)40(55)50-36(42(57)61-12)20-16-24-48-43(58)62-35-28-46(8,9)53(60)47(10,11)29-35/h13-15,18-19,22-23,30-31,33-38,60H,16-17,20-21,24-29H2,1-12H3,(H,48,58)(H,49,59)(H,50,55)(H,51,54)/b23-22+/t33?,34-,36+,37+,38+/m1/s1
• InChIKey: FGPIEZADGRKIOL-MKCGQJKPSA-N
• XLogP: 6.05
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate (CID 154951420) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C.

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

The InChIKey is FGPIEZADGRKIOL-MKCGQJKPSA-N. The full InChI is InChI=1S/C47H76N6O10/c1-30(2)26-34(49-44(59)63-45(5,6)7)23-22-33(27-32-18-14-13-15-19-32)41(56)52-25-17-21-37(52)39(54)51-38(31(3)4)40(55)50-36(42(57)61-12)20-16-24-48-43(58)62-35-28-46(8,9)53(60)47(10,11)29-35/h13-15,18-19,22-23,30-31,33-38,60H,16-17,20-21,24-29H2,1-12H3,(H,48,58)(H,49,59)(H,50,55)(H,51,54)/b23-22+/t33?,34-,36+,37+,38+/m1/s1.

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

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate has a molecular weight of 885.16 g/mol, XLogP of 6.05, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 154951420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).