(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C30H40N6O6 — CID 175693538

About (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175693538) has the molecular formula C30H40N6O6 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 175693538
• Molecular Formula: C30H40N6O6
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.30
• IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H40N6O6/c1-18(37)26(30(41)42)36-28(39)24(13-7-8-14-31)34-29(40)25(16-20-17-33-23-12-6-5-11-21(20)23)35-27(38)22(32)15-19-9-3-2-4-10-19/h2-6,9-12,17-18,22,24-26,33,37H,7-8,13-16,31-32H2,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)/t18-,22+,24+,25-,26+/m1/s1
• InChIKey: RCGFMNKLEKXILD-YJLHSNSBSA-N
• XLogP: 0.33
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 175693538) is (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is RCGFMNKLEKXILD-YJLHSNSBSA-N. The full InChI is InChI=1S/C30H40N6O6/c1-18(37)26(30(41)42)36-28(39)24(13-7-8-14-31)34-29(40)25(16-20-17-33-23-12-6-5-11-21(20)23)35-27(38)22(32)15-19-9-3-2-4-10-19/h2-6,9-12,17-18,22,24-26,33,37H,7-8,13-16,31-32H2,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)/t18-,22+,24+,25-,26+/m1/s1.

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

(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 580.69 g/mol, XLogP of 0.33, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175693538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).