(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C24H40N8O7S — CID 71422927

About (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 71422927) has the molecular formula C24H40N8O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 71422927
• Molecular Formula: C24H40N8O7S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.27
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C24H40N8O7S/c1-13(33)19(23(37)31-18(11-40)22(36)29-16(24(38)39)5-2-3-7-25)32-21(35)17(9-14-10-26-12-28-14)30-20(34)15-6-4-8-27-15/h10,12-13,15-19,27,33,40H,2-9,11,25H2,1H3,(H,26,28)(H,29,36)(H,30,34)(H,31,37)(H,32,35)(H,38,39)/t13-,15+,16+,17+,18+,19+/m1/s1
• InChIKey: ILWCAZPVFATXNL-PFFQMSPKSA-N
• XLogP: -2.83
• TPSA: 240.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 71422927) is (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is ILWCAZPVFATXNL-PFFQMSPKSA-N. The full InChI is InChI=1S/C24H40N8O7S/c1-13(33)19(23(37)31-18(11-40)22(36)29-16(24(38)39)5-2-3-7-25)32-21(35)17(9-14-10-26-12-28-14)30-20(34)15-6-4-8-27-15/h10,12-13,15-19,27,33,40H,2-9,11,25H2,1H3,(H,26,28)(H,29,36)(H,30,34)(H,31,37)(H,32,35)(H,38,39)/t13-,15+,16+,17+,18+,19+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 584.70 g/mol, XLogP of -2.83, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 71422927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).