[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid

C27H37N4O4P — CID 102223331

About [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid

[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid (PubChem CID 102223331) has the molecular formula C27H37N4O4P and a molecular weight of 512.59 g/mol. Its IUPAC name is [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid.

Molecular Properties

• Compound Name: [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
• PubChem CID: 102223331
• Molecular Formula: C27H37N4O4P
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.26
• IUPAC Name: [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
• SMILES: CC(C)CC(CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21?,24-,25+/m0/s1
• InChIKey: QKFOTLXPIIESQI-DYCCLRLQSA-N
• XLogP: 3.53
• TPSA: 151.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid?

The IUPAC name of [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid (CID 102223331) is [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid.

What is the SMILES notation for [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid?

The canonical SMILES for [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid is CC(C)CC(CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid?

The InChIKey is QKFOTLXPIIESQI-DYCCLRLQSA-N. The full InChI is InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21?,24-,25+/m0/s1.

What are the key properties of [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid?

[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid has a molecular weight of 512.59 g/mol, XLogP of 3.53, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid is sourced from PubChem (CID 102223331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).