(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C30H38N4O5 — CID 129199403

About (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 129199403) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 129199403
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: N[C@H](CC(=O)NC(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H38N4O5/c31-23(19-22-11-5-2-6-12-22)20-27(35)32-24(16-15-21-9-3-1-4-10-21)28(36)33-17-7-13-25(33)29(37)34-18-8-14-26(34)30(38)39/h1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,35)(H,38,39)/t23-,24?,25-,26-/m0/s1
• InChIKey: NCLFFOXKNFKYRS-AWMNRUSDSA-N
• XLogP: 2.13
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 129199403) is (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is N[C@H](CC(=O)NC(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NCLFFOXKNFKYRS-AWMNRUSDSA-N. The full InChI is InChI=1S/C30H38N4O5/c31-23(19-22-11-5-2-6-12-22)20-27(35)32-24(16-15-21-9-3-1-4-10-21)28(36)33-17-7-13-25(33)29(37)34-18-8-14-26(34)30(38)39/h1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,35)(H,38,39)/t23-,24?,25-,26-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 534.66 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129199403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).