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

C48H71N5O9 — CID 172760929

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

(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 172760929) has the molecular formula C48H71N5O9 and a molecular weight of 862.12 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 172760929
• Molecular Formula: C48H71N5O9
• Molecular Weight: 862.12 g/mol
• Exact Mass: 861.53
• IUPAC Name: (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@](CCCNC(=O)OCc1ccccc1)(C(=O)O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H71N5O9/c1-33(2)28-38(50-44(59)62-45(3,4)5)24-23-36(29-34-18-12-10-13-19-34)41(55)52-27-16-22-39(52)40(54)51-48(42(56)57,37-30-46(6,7)53(60)47(8,9)31-37)25-17-26-49-43(58)61-32-35-20-14-11-15-21-35/h10-15,18-21,23-24,33,36-39,60H,16-17,22,25-32H2,1-9H3,(H,49,58)(H,50,59)(H,51,54)(H,56,57)/b24-23+/t36-,38-,39+,48+/m1/s1
• InChIKey: LRCRXWUIVNOJGU-AVINEGMMSA-N
• XLogP: 7.64
• TPSA: 186.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.12
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 172760929) is (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@](CCCNC(=O)OCc1ccccc1)(C(=O)O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.

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

The InChIKey is LRCRXWUIVNOJGU-AVINEGMMSA-N. The full InChI is InChI=1S/C48H71N5O9/c1-33(2)28-38(50-44(59)62-45(3,4)5)24-23-36(29-34-18-12-10-13-19-34)41(55)52-27-16-22-39(52)40(54)51-48(42(56)57,37-30-46(6,7)53(60)47(8,9)31-37)25-17-26-49-43(58)61-32-35-20-14-11-15-21-35/h10-15,18-21,23-24,33,36-39,60H,16-17,22,25-32H2,1-9H3,(H,49,58)(H,50,59)(H,51,54)(H,56,57)/b24-23+/t36-,38-,39+,48+/m1/s1.

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

(2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 862.12 g/mol, XLogP of 7.64, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 172760929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).