(2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid

C43H51N7O7 — CID 175696000

About (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 175696000) has the molecular formula C43H51N7O7 and a molecular weight of 777.92 g/mol. Its IUPAC name is (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 175696000
• Molecular Formula: C43H51N7O7
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.38
• IUPAC Name: (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic 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)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C43H51N7O7/c1-26(51)38(42(55)49-37(43(56)57)23-28-18-19-29-13-5-6-14-30(29)21-28)50-40(53)35(17-9-10-20-44)47-41(54)36(24-31-25-46-34-16-8-7-15-32(31)34)48-39(52)33(45)22-27-11-3-2-4-12-27/h2-8,11-16,18-19,21,25-26,33,35-38,46,51H,9-10,17,20,22-24,44-45H2,1H3,(H,47,54)(H,48,52)(H,49,55)(H,50,53)(H,56,57)/t26-,33+,35+,36-,37+,38+/m1/s1
• InChIKey: CSPUCOHEHILODH-DVPNDEHKSA-N
• XLogP: 2.21
• TPSA: 241.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 175696000) is (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic 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)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is CSPUCOHEHILODH-DVPNDEHKSA-N. The full InChI is InChI=1S/C43H51N7O7/c1-26(51)38(42(55)49-37(43(56)57)23-28-18-19-29-13-5-6-14-30(29)21-28)50-40(53)35(17-9-10-20-44)47-41(54)36(24-31-25-46-34-16-8-7-15-32(31)34)48-39(52)33(45)22-27-11-3-2-4-12-27/h2-8,11-16,18-19,21,25-26,33,35-38,46,51H,9-10,17,20,22-24,44-45H2,1H3,(H,47,54)(H,48,52)(H,49,55)(H,50,53)(H,56,57)/t26-,33+,35+,36-,37+,38+/m1/s1.

What are the key properties of (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

(2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 777.92 g/mol, XLogP of 2.21, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(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-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 175696000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).