(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C47H57N11O7 — CID 11977570

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11977570) has the molecular formula C47H57N11O7 and a molecular weight of 888.04 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 11977570
• Molecular Formula: C47H57N11O7
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.44
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C47H57N11O7/c1-27-34(33-15-7-9-18-37(33)53-27)23-40(46(63)58-41(47(64)65)22-31-25-50-26-52-31)55-42(59)28(2)54-44(61)39(21-30-24-51-36-17-8-6-14-32(30)36)57-45(62)38(20-29-12-4-3-5-13-29)56-43(60)35(49)16-10-11-19-48/h3-9,12-15,17-18,24-26,28,35,38-41,51,53H,10-11,16,19-23,48-49H2,1-2H3,(H,50,52)(H,54,61)(H,55,59)(H,56,60)(H,57,62)(H,58,63)(H,64,65)/t28-,35-,38+,39-,40+,41-/m1/s1
• InChIKey: DFNDUJCNLSZYOW-WAESDMFPSA-N
• XLogP: 1.94
• TPSA: 295.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 11977570) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is DFNDUJCNLSZYOW-WAESDMFPSA-N. The full InChI is InChI=1S/C47H57N11O7/c1-27-34(33-15-7-9-18-37(33)53-27)23-40(46(63)58-41(47(64)65)22-31-25-50-26-52-31)55-42(59)28(2)54-44(61)39(21-30-24-51-36-17-8-6-14-32(30)36)57-45(62)38(20-29-12-4-3-5-13-29)56-43(60)35(49)16-10-11-19-48/h3-9,12-15,17-18,24-26,28,35,38-41,51,53H,10-11,16,19-23,48-49H2,1-2H3,(H,50,52)(H,54,61)(H,55,59)(H,56,60)(H,57,62)(H,58,63)(H,64,65)/t28-,35-,38+,39-,40+,41-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 888.04 g/mol, XLogP of 1.94, 23 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11977570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).