(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C28H44N6O6 — CID 175744629

About (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 175744629) has the molecular formula C28H44N6O6 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175744629
• Molecular Formula: C28H44N6O6
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.33
• IUPAC Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H44N6O6/c1-18(2)15-20(30)27(38)34-14-8-12-23(34)26(37)33-21(11-6-7-13-29)25(36)31-17-24(35)32-22(28(39)40)16-19-9-4-3-5-10-19/h3-5,9-10,18,20-23H,6-8,11-17,29-30H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)(H,39,40)/t20-,21-,22-,23-/m0/s1
• InChIKey: DEZRFEGQBXWCBV-MLCQCVOFSA-N
• XLogP: -0.11
• TPSA: 196.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 175744629) is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is DEZRFEGQBXWCBV-MLCQCVOFSA-N. The full InChI is InChI=1S/C28H44N6O6/c1-18(2)15-20(30)27(38)34-14-8-12-23(34)26(37)33-21(11-6-7-13-29)25(36)31-17-24(35)32-22(28(39)40)16-19-9-4-3-5-10-19/h3-5,9-10,18,20-23H,6-8,11-17,29-30H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)(H,39,40)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 560.70 g/mol, XLogP of -0.11, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175744629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).