(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C59H72IN13O10 — CID 90660887

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 90660887) has the molecular formula C59H72IN13O10 and a molecular weight of 1250.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 90660887
• Molecular Formula: C59H72IN13O10
• Molecular Weight: 1250.21 g/mol
• Exact Mass: 1249.46
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C59H72IN13O10/c1-35(2)50(72-52(76)43(67-49(74)33-63-3)16-10-26-65-59(61)62)56(80)69-45(29-38-20-24-41(60)25-21-38)53(77)68-44(28-37-18-22-40(23-19-37)51(75)39-14-8-5-9-15-39)54(78)70-46(31-42-32-64-34-66-42)57(81)73-27-11-17-48(73)55(79)71-47(58(82)83)30-36-12-6-4-7-13-36/h4-9,12-15,18-25,32,34-35,43-48,50,63H,10-11,16-17,26-31,33H2,1-3H3,(H,64,66)(H,67,74)(H,68,77)(H,69,80)(H,70,78)(H,71,79)(H,72,76)(H,82,83)(H4,61,62,65)/t43-,44-,45-,46-,47-,48-,50-/m0/s1
• InChIKey: HYKODMJEDORBIO-NLHFOPIXSA-N
• XLogP: 1.43
• TPSA: 354.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.21
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 90660887) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is HYKODMJEDORBIO-NLHFOPIXSA-N. The full InChI is InChI=1S/C59H72IN13O10/c1-35(2)50(72-52(76)43(67-49(74)33-63-3)16-10-26-65-59(61)62)56(80)69-45(29-38-20-24-41(60)25-21-38)53(77)68-44(28-37-18-22-40(23-19-37)51(75)39-14-8-5-9-15-39)54(78)70-46(31-42-32-64-34-66-42)57(81)73-27-11-17-48(73)55(79)71-47(58(82)83)30-36-12-6-4-7-13-36/h4-9,12-15,18-25,32,34-35,43-48,50,63H,10-11,16-17,26-31,33H2,1-3H3,(H,64,66)(H,67,74)(H,68,77)(H,69,80)(H,70,78)(H,71,79)(H,72,76)(H,82,83)(H4,61,62,65)/t43-,44-,45-,46-,47-,48-,50-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1250.21 g/mol, XLogP of 1.43, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90660887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).