(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H36N6O4 — CID 11284002

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11284002) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 11284002
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H36N6O4/c30-14-6-5-11-25(34-27(36)22(31)13-12-18-16-32-23-9-3-1-7-20(18)23)28(37)35-26(29(38)39)15-19-17-33-24-10-4-2-8-21(19)24/h1-4,7-10,16-17,22,25-26,32-33H,5-6,11-15,30-31H2,(H,34,36)(H,35,37)(H,38,39)/t22-,25-,26-/m0/s1
• InChIKey: VYFVHNKBGXVFNW-HRNNMHKYSA-N
• XLogP: 2.34
• TPSA: 179.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
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)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 11284002) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is VYFVHNKBGXVFNW-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H36N6O4/c30-14-6-5-11-25(34-27(36)22(31)13-12-18-16-32-23-9-3-1-7-20(18)23)28(37)35-26(29(38)39)15-19-17-33-24-10-4-2-8-21(19)24/h1-4,7-10,16-17,22,25-26,32-33H,5-6,11-15,30-31H2,(H,34,36)(H,35,37)(H,38,39)/t22-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 532.65 g/mol, XLogP of 2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11284002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).