[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid

C40H53N6O8P — CID 70429567

About [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid

[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid (PubChem CID 70429567) has the molecular formula C40H53N6O8P and a molecular weight of 776.87 g/mol. Its IUPAC name is [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid.

Molecular Properties

• Compound Name: [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
• PubChem CID: 70429567
• Molecular Formula: C40H53N6O8P
• Molecular Weight: 776.87 g/mol
• Exact Mass: 776.37
• IUPAC Name: [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
• SMILES: CCC(C)[C@@H](CO)NC(=O)CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C40H53N6O8P/c1-5-27(4)35(22-47)43-36(48)24-55(52,53)37(18-26(2)3)46-39(50)34(20-31-21-41-25-42-31)44-38(49)33(45-40(51)54-23-28-12-7-6-8-13-28)19-30-16-11-15-29-14-9-10-17-32(29)30/h6-17,21,25-27,33-35,37,47H,5,18-20,22-24H2,1-4H3,(H,41,42)(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H,52,53)/t27?,33-,34-,35+,37?/m0/s1
• InChIKey: DUIIWRGJFALGQC-BNGQZMIASA-N
• XLogP: 4.41
• TPSA: 211.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.87
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid?

The IUPAC name of [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid (CID 70429567) is [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid.

What is the SMILES notation for [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid?

The canonical SMILES for [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid is CCC(C)[C@@H](CO)NC(=O)CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid?

The InChIKey is DUIIWRGJFALGQC-BNGQZMIASA-N. The full InChI is InChI=1S/C40H53N6O8P/c1-5-27(4)35(22-47)43-36(48)24-55(52,53)37(18-26(2)3)46-39(50)34(20-31-21-41-25-42-31)44-38(49)33(45-40(51)54-23-28-12-7-6-8-13-28)19-30-16-11-15-29-14-9-10-17-32(29)30/h6-17,21,25-27,33-35,37,47H,5,18-20,22-24H2,1-4H3,(H,41,42)(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H,52,53)/t27?,33-,34-,35+,37?/m0/s1.

What are the key properties of [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid?

[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid has a molecular weight of 776.87 g/mol, XLogP of 4.41, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid is sourced from PubChem (CID 70429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).