(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C50H59N11O8 — CID 11665180

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 11665180) has the molecular formula C50H59N11O8 and a molecular weight of 942.09 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 11665180
• Molecular Formula: C50H59N11O8
• Molecular Weight: 942.09 g/mol
• Exact Mass: 941.45
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)c1ccc2ccccc2c1
• InChI: InChI=1S/C50H59N11O8/c1-29(52)44(62)58-42(25-36-27-53-28-55-36)48(66)61-43(34-20-19-32-14-6-7-15-33(32)23-34)49(67)56-30(2)45(63)59-41(24-35-26-54-38-17-9-8-16-37(35)38)47(65)60-40(22-31-12-4-3-5-13-31)46(64)57-39(50(68)69)18-10-11-21-51/h3-9,12-17,19-20,23,26-30,39-43,54H,10-11,18,21-22,24-25,51-52H2,1-2H3,(H,53,55)(H,56,67)(H,57,64)(H,58,62)(H,59,63)(H,60,65)(H,61,66)(H,68,69)/t29-,30-,39-,40-,41-,42-,43?/m0/s1
• InChIKey: KYDSEWSMPCQTAE-LJWYWRRUSA-N
• XLogP: 1.93
• TPSA: 308.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 11665180) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is KYDSEWSMPCQTAE-LJWYWRRUSA-N. The full InChI is InChI=1S/C50H59N11O8/c1-29(52)44(62)58-42(25-36-27-53-28-55-36)48(66)61-43(34-20-19-32-14-6-7-15-33(32)23-34)49(67)56-30(2)45(63)59-41(24-35-26-54-38-17-9-8-16-37(35)38)47(65)60-40(22-31-12-4-3-5-13-31)46(64)57-39(50(68)69)18-10-11-21-51/h3-9,12-17,19-20,23,26-30,39-43,54H,10-11,18,21-22,24-25,51-52H2,1-2H3,(H,53,55)(H,56,67)(H,57,64)(H,58,62)(H,59,63)(H,60,65)(H,61,66)(H,68,69)/t29-,30-,39-,40-,41-,42-,43?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 942.09 g/mol, XLogP of 1.93, 24 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 11665180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).