(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C25H31N5O4 — CID 175692414

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 175692414) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 175692414
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H31N5O4/c26-13-7-6-12-20(25(33)34)29-23(31)21(14-17-15-28-19-11-5-4-10-18(17)19)30-24(32)22(27)16-8-2-1-3-9-16/h1-5,8-11,15,20-22,28H,6-7,12-14,26-27H2,(H,29,31)(H,30,32)(H,33,34)/t20-,21+,22-/m0/s1
• InChIKey: WFAHDWGXQHDVCS-BDTNDASRSA-N
• XLogP: 1.59
• TPSA: 163.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 175692414) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is WFAHDWGXQHDVCS-BDTNDASRSA-N. The full InChI is InChI=1S/C25H31N5O4/c26-13-7-6-12-20(25(33)34)29-23(31)21(14-17-15-28-19-11-5-4-10-18(17)19)30-24(32)22(27)16-8-2-1-3-9-16/h1-5,8-11,15,20-22,28H,6-7,12-14,26-27H2,(H,29,31)(H,30,32)(H,33,34)/t20-,21+,22-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 465.55 g/mol, XLogP of 1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175692414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).