4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid

C57H75N11O10 — CID 10235344

About 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid

4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 10235344) has the molecular formula C57H75N11O10 and a molecular weight of 1074.29 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
• PubChem CID: 10235344
• Molecular Formula: C57H75N11O10
• Molecular Weight: 1074.29 g/mol
• Exact Mass: 1073.57
• IUPAC Name: 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C57H75N11O10/c1-36(69)50(57(78)67-45(31-37-17-5-2-6-18-37)52(73)61-30-16-27-49(70)71)68-53(74)44(26-13-14-28-58)63-56(77)48(34-40-35-62-43-25-12-11-23-41(40)43)66-55(76)47(33-39-21-9-4-10-22-39)65-54(75)46(32-38-19-7-3-8-20-38)64-51(72)42(60)24-15-29-59/h2-12,17-23,25,35-36,42,44-48,50,62,69H,13-16,24,26-34,58-60H2,1H3,(H,61,73)(H,63,77)(H,64,72)(H,65,75)(H,66,76)(H,67,78)(H,68,74)(H,70,71)/t36-,42+,44+,45+,46+,47+,48-,50+/m1/s1
• InChIKey: UIRZJPGYIPWHFX-KHWWKVCMSA-N
• XLogP: 0.90
• TPSA: 355.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.29
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The IUPAC name of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid (CID 10235344) is 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The canonical SMILES for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O.

What is the InChIKey of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The InChIKey is UIRZJPGYIPWHFX-KHWWKVCMSA-N. The full InChI is InChI=1S/C57H75N11O10/c1-36(69)50(57(78)67-45(31-37-17-5-2-6-18-37)52(73)61-30-16-27-49(70)71)68-53(74)44(26-13-14-28-58)63-56(77)48(34-40-35-62-43-25-12-11-23-41(40)43)66-55(76)47(33-39-21-9-4-10-22-39)65-54(75)46(32-38-19-7-3-8-20-38)64-51(72)42(60)24-15-29-59/h2-12,17-23,25,35-36,42,44-48,50,62,69H,13-16,24,26-34,58-60H2,1H3,(H,61,73)(H,63,77)(H,64,72)(H,65,75)(H,66,76)(H,67,78)(H,68,74)(H,70,71)/t36-,42+,44+,45+,46+,47+,48-,50+/m1/s1.

What are the key properties of 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid?

4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 1074.29 g/mol, XLogP of 0.90, 33 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 10235344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).