benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C47H52N3O6P — CID 18658486

About benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 18658486) has the molecular formula C47H52N3O6P and a molecular weight of 785.92 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 18658486
• Molecular Formula: C47H52N3O6P
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.36
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C47H52N3O6P/c1-35(2)29-43(46(51)50-44(47(52)54-32-37-19-9-4-10-20-37)30-40-31-48-42-26-16-15-25-41(40)42)49-45(28-27-36-17-7-3-8-18-36)57(53,55-33-38-21-11-5-12-22-38)56-34-39-23-13-6-14-24-39/h3-26,31,35,43-45,48-49H,27-30,32-34H2,1-2H3,(H,50,51)/t43-,44-,45?/m0/s1
• InChIKey: JQCPPWWMMZHXCO-CVVDXEIYSA-N
• XLogP: 9.53
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
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 benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 18658486) is benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is JQCPPWWMMZHXCO-CVVDXEIYSA-N. The full InChI is InChI=1S/C47H52N3O6P/c1-35(2)29-43(46(51)50-44(47(52)54-32-37-19-9-4-10-20-37)30-40-31-48-42-26-16-15-25-41(40)42)49-45(28-27-36-17-7-3-8-18-36)57(53,55-33-38-21-11-5-12-22-38)56-34-39-23-13-6-14-24-39/h3-26,31,35,43-45,48-49H,27-30,32-34H2,1-2H3,(H,50,51)/t43-,44-,45?/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 785.92 g/mol, XLogP of 9.53, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 18658486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).