3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid

C45H53N5O10 — CID 161240898

About 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid

3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid (PubChem CID 161240898) has the molecular formula C45H53N5O10 and a molecular weight of 823.94 g/mol. Its IUPAC name is 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid
• PubChem CID: 161240898
• Molecular Formula: C45H53N5O10
• Molecular Weight: 823.94 g/mol
• Exact Mass: 823.38
• IUPAC Name: 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid
• SMILES: CCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)c1nccnc1C(=O)O)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C45H53N5O10/c1-2-12-31(42(55)35(51)19-20-38(54)49-39(43(46)56)30-17-10-5-11-18-30)23-36(52)34-24-32(60-27-28-13-6-3-7-14-28)26-50(34)44(57)33(29-15-8-4-9-16-29)25-37(53)40-41(45(58)59)48-22-21-47-40/h3,5-7,10-11,13-14,17-18,21-22,29,31-34,39H,2,4,8-9,12,15-16,19-20,23-27H2,1H3,(H2,46,56)(H,49,54)(H,58,59)/t31?,32-,33?,34+,39?/m1/s1
• InChIKey: UZZGWLVGUWTAIO-MMPMGOQJSA-N
• XLogP: 4.77
• TPSA: 233.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid?

The IUPAC name of 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid (CID 161240898) is 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid is CCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)c1nccnc1C(=O)O)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid?

The InChIKey is UZZGWLVGUWTAIO-MMPMGOQJSA-N. The full InChI is InChI=1S/C45H53N5O10/c1-2-12-31(42(55)35(51)19-20-38(54)49-39(43(46)56)30-17-10-5-11-18-30)23-36(52)34-24-32(60-27-28-13-6-3-7-14-28)26-50(34)44(57)33(29-15-8-4-9-16-29)25-37(53)40-41(45(58)59)48-22-21-47-40/h3,5-7,10-11,13-14,17-18,21-22,29,31-34,39H,2,4,8-9,12,15-16,19-20,23-27H2,1H3,(H2,46,56)(H,49,54)(H,58,59)/t31?,32-,33?,34+,39?/m1/s1.

What are the key properties of 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid?

3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid has a molecular weight of 823.94 g/mol, XLogP of 4.77, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 161240898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).