(2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid

C32H52N8O9S — CID 138741147

About (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid

(2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid (PubChem CID 138741147) has the molecular formula C32H52N8O9S and a molecular weight of 724.88 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid
• PubChem CID: 138741147
• Molecular Formula: C32H52N8O9S
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.36
• IUPAC Name: (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid
• SMILES: CCNCC(N)Cc1ccc(NC(=S)NCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C32H52N8O9S/c1-2-34-19-22(33)18-21-10-12-23(13-11-21)38-32(50)36-17-6-3-4-9-26(41)39-24(14-15-27(42)43)29(46)35-16-7-5-8-25(30(47)48)40-31(49)37-20-28(44)45/h10-13,22,24-25,34H,2-9,14-20,33H2,1H3,(H,35,46)(H,39,41)(H,42,43)(H,44,45)(H,47,48)(H2,36,38,50)(H2,37,40,49)/t22?,24-,25-/m0/s1
• InChIKey: YQSWOPATFLLDHN-GARJWBAXSA-N
• XLogP: 0.49
• TPSA: 273.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid (CID 138741147) is (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid is CCNCC(N)Cc1ccc(NC(=S)NCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The InChIKey is YQSWOPATFLLDHN-GARJWBAXSA-N. The full InChI is InChI=1S/C32H52N8O9S/c1-2-34-19-22(33)18-21-10-12-23(13-11-21)38-32(50)36-17-6-3-4-9-26(41)39-24(14-15-27(42)43)29(46)35-16-7-5-8-25(30(47)48)40-31(49)37-20-28(44)45/h10-13,22,24-25,34H,2-9,14-20,33H2,1H3,(H,35,46)(H,39,41)(H,42,43)(H,44,45)(H,47,48)(H2,36,38,50)(H2,37,40,49)/t22?,24-,25-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

(2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid has a molecular weight of 724.88 g/mol, XLogP of 0.49, 26 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 138741147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).