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

C41H47N6O7P — CID 70429577

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

[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid (PubChem CID 70429577) has the molecular formula C41H47N6O7P and a molecular weight of 766.84 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid.

Molecular Properties

• Compound Name: [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid
• PubChem CID: 70429577
• Molecular Formula: C41H47N6O7P
• Molecular Weight: 766.84 g/mol
• Exact Mass: 766.32
• IUPAC Name: [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid
• SMILES: CCC(C)C(NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)P(=O)(O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C41H47N6O7P/c1-3-28(2)40(55(52,53)26-37(48)43-23-29-13-6-4-7-14-29)47-39(50)36(22-33-24-42-27-44-33)45-38(49)35(46-41(51)54-25-30-15-8-5-9-16-30)21-32-19-12-18-31-17-10-11-20-34(31)32/h4-20,24,27-28,35-36,40H,3,21-23,25-26H2,1-2H3,(H,42,44)(H,43,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t28?,35-,36-,40?/m1/s1
• InChIKey: DNLFRWZLDRHGIS-FVQVZUQZSA-N
• XLogP: 5.20
• TPSA: 191.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.84
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid (CID 70429577) is [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid.

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

The canonical SMILES for [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid is CCC(C)C(NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)P(=O)(O)CC(=O)NCc1ccccc1.

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

The InChIKey is DNLFRWZLDRHGIS-FVQVZUQZSA-N. The full InChI is InChI=1S/C41H47N6O7P/c1-3-28(2)40(55(52,53)26-37(48)43-23-29-13-6-4-7-14-29)47-39(50)36(22-33-24-42-27-44-33)45-38(49)35(46-41(51)54-25-30-15-8-5-9-16-30)21-32-19-12-18-31-17-10-11-20-34(31)32/h4-20,24,27-28,35-36,40H,3,21-23,25-26H2,1-2H3,(H,42,44)(H,43,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t28?,35-,36-,40?/m1/s1.

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

[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid has a molecular weight of 766.84 g/mol, XLogP of 5.20, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid is sourced from PubChem (CID 70429577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).