(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid

C57H70IN9O11S2 — CID 11788165

About (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 11788165) has the molecular formula C57H70IN9O11S2 and a molecular weight of 1248.28 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 11788165
• Molecular Formula: C57H70IN9O11S2
• Molecular Weight: 1248.28 g/mol
• Exact Mass: 1247.37
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CS)[C@@H](C)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C57H70IN9O11S2/c1-32(38-22-21-37-17-9-10-18-39(37)29-38)48(66-54(74)44(27-35-15-7-4-8-16-35)63-52(72)43(62-50(70)41(60)30-79)26-34-13-5-3-6-14-34)55(75)61-42(19-11-12-24-59)51(71)67-49(33(2)68)56(76)64-45(53(73)65-46(31-80)57(77)78)28-36-20-23-47(69)40(58)25-36/h3-10,13-18,20-23,25,29,32-33,41-46,48-49,68-69,79-80H,11-12,19,24,26-28,30-31,59-60H2,1-2H3,(H,61,75)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H,67,71)(H,77,78)/t32-,33+,41+,42-,43-,44-,45-,46-,48+,49-/m0/s1
• InChIKey: VJLMNIMNLPIZAB-SYJZUZOASA-N
• XLogP: 2.16
• TPSA: 333.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.28
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 11788165) is (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CS)[C@@H](C)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is VJLMNIMNLPIZAB-SYJZUZOASA-N. The full InChI is InChI=1S/C57H70IN9O11S2/c1-32(38-22-21-37-17-9-10-18-39(37)29-38)48(66-54(74)44(27-35-15-7-4-8-16-35)63-52(72)43(62-50(70)41(60)30-79)26-34-13-5-3-6-14-34)55(75)61-42(19-11-12-24-59)51(71)67-49(33(2)68)56(76)64-45(53(73)65-46(31-80)57(77)78)28-36-20-23-47(69)40(58)25-36/h3-10,13-18,20-23,25,29,32-33,41-46,48-49,68-69,79-80H,11-12,19,24,26-28,30-31,59-60H2,1-2H3,(H,61,75)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H,67,71)(H,77,78)/t32-,33+,41+,42-,43-,44-,45-,46-,48+,49-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1248.28 g/mol, XLogP of 2.16, 30 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 11788165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).