(2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate

C36H51N5O7P- — CID 86751429

About (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate

(2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate (PubChem CID 86751429) has the molecular formula C36H51N5O7P- and a molecular weight of 696.81 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate.

Molecular Properties

• Compound Name: (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate
• PubChem CID: 86751429
• Molecular Formula: C36H51N5O7P-
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.35
• IUPAC Name: (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate
• SMILES: CO[P@](=O)(CN(C(=O)CCCc1ccccc1)[C@@H](CC(C)C)/C([O-])=N/c1ccccc1)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
• InChI: InChI=1S/C36H52N5O7P/c1-25(2)23-32(36(46)39-30-18-11-8-12-19-30)41(33(43)21-13-17-29-15-9-7-10-16-29)24-49(47,48-6)27(4)38-34(44)26(3)37-35(45)31-20-14-22-40(31)28(5)42/h7-12,15-16,18-19,25-27,31-32H,13-14,17,20-24H2,1-6H3,(H,37,45)(H,38,44)(H,39,46)/p-1/t26-,27+,31-,32-,49+/m0/s1
• InChIKey: ZSQCBTHUINZMLA-ZFRGWENXSA-M
• XLogP: 4.20
• TPSA: 160.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate?

The IUPAC name of (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate (CID 86751429) is (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate.

What is the SMILES notation for (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate?

The canonical SMILES for (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate is CO[P@](=O)(CN(C(=O)CCCc1ccccc1)[C@@H](CC(C)C)/C([O-])=N/c1ccccc1)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O.

What is the InChIKey of (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate?

The InChIKey is ZSQCBTHUINZMLA-ZFRGWENXSA-M. The full InChI is InChI=1S/C36H52N5O7P/c1-25(2)23-32(36(46)39-30-18-11-8-12-19-30)41(33(43)21-13-17-29-15-9-7-10-16-29)24-49(47,48-6)27(4)38-34(44)26(3)37-35(45)31-20-14-22-40(31)28(5)42/h7-12,15-16,18-19,25-27,31-32H,13-14,17,20-24H2,1-6H3,(H,37,45)(H,38,44)(H,39,46)/p-1/t26-,27+,31-,32-,49+/m0/s1.

What are the key properties of (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate?

(2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate has a molecular weight of 696.81 g/mol, XLogP of 4.20, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate is sourced from PubChem (CID 86751429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).