(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C32H36IN5O5 — CID 10604723

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10604723) has the molecular formula C32H36IN5O5 and a molecular weight of 697.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10604723
• Molecular Formula: C32H36IN5O5
• Molecular Weight: 697.57 g/mol
• Exact Mass: 697.18
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C32H36IN5O5/c33-23-12-8-22(9-13-23)19-27(30(41)36-26(29(35)40)18-20-5-2-1-3-6-20)37-31(42)28-7-4-16-38(28)32(43)25(34)17-21-10-14-24(39)15-11-21/h1-3,5-6,8-15,25-28,39H,4,7,16-19,34H2,(H2,35,40)(H,36,41)(H,37,42)/t25-,26-,27-,28-/m0/s1
• InChIKey: JSAQIQQFUBMAAN-LJWNLINESA-N
• XLogP: 1.80
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.57
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10604723) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is JSAQIQQFUBMAAN-LJWNLINESA-N. The full InChI is InChI=1S/C32H36IN5O5/c33-23-12-8-22(9-13-23)19-27(30(41)36-26(29(35)40)18-20-5-2-1-3-6-20)37-31(42)28-7-4-16-38(28)32(43)25(34)17-21-10-14-24(39)15-11-21/h1-3,5-6,8-15,25-28,39H,4,7,16-19,34H2,(H2,35,40)(H,36,41)(H,37,42)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 697.57 g/mol, XLogP of 1.80, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10604723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).