phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate

C52H67N7O10 — CID 160875447

About phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate

phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate (PubChem CID 160875447) has the molecular formula C52H67N7O10 and a molecular weight of 950.15 g/mol. Its IUPAC name is phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 160875447
• Molecular Formula: C52H67N7O10
• Molecular Weight: 950.15 g/mol
• Exact Mass: 949.49
• IUPAC Name: phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
• SMILES: CCCC(CC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C52H67N7O10/c1-7-17-35(47(64)41(60)24-25-44(63)56-46(50(67)58(5)6)34-20-13-9-14-21-34)28-42(61)37-31-59(51(68)69-36-22-15-10-16-23-36)32-40(37)55-48(65)38(52(2,3)4)29-43(62)45(33-18-11-8-12-19-33)57-49(66)39-30-53-26-27-54-39/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,65)(H,56,63)(H,57,66)/t35?,37-,38?,40+,45+,46+/m1/s1
• InChIKey: WLZXYPBGMGTHLR-NNDFFFHQSA-N
• XLogP: 5.63
• TPSA: 231.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.15
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?

The IUPAC name of phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate (CID 160875447) is phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate is CCCC(CC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?

The InChIKey is WLZXYPBGMGTHLR-NNDFFFHQSA-N. The full InChI is InChI=1S/C52H67N7O10/c1-7-17-35(47(64)41(60)24-25-44(63)56-46(50(67)58(5)6)34-20-13-9-14-21-34)28-42(61)37-31-59(51(68)69-36-22-15-10-16-23-36)32-40(37)55-48(65)38(52(2,3)4)29-43(62)45(33-18-11-8-12-19-33)57-49(66)39-30-53-26-27-54-39/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,65)(H,56,63)(H,57,66)/t35?,37-,38?,40+,45+,46+/m1/s1.

What are the key properties of phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?

phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate has a molecular weight of 950.15 g/mol, XLogP of 5.63, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160875447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).