(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C30H55N11O9S — CID 134825454

About (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 134825454) has the molecular formula C30H55N11O9S and a molecular weight of 745.90 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134825454
• Molecular Formula: C30H55N11O9S
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.39
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C30H55N11O9S/c31-11-3-1-7-17(33)24(44)39-20(15-23(42)43)26(46)37-18(9-5-13-36-30(34)35)25(45)40-21(16-51)27(47)38-19(8-2-4-12-32)28(48)41-14-6-10-22(41)29(49)50/h17-22,51H,1-16,31-33H2,(H,37,46)(H,38,47)(H,39,44)(H,40,45)(H,42,43)(H,49,50)(H4,34,35,36)/t17-,18-,19-,20-,21-,22-/m0/s1
• InChIKey: NENCQEQCWFJYTM-WLNPFYQQSA-N
• XLogP: -3.96
• TPSA: 353.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 134825454) is (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NENCQEQCWFJYTM-WLNPFYQQSA-N. The full InChI is InChI=1S/C30H55N11O9S/c31-11-3-1-7-17(33)24(44)39-20(15-23(42)43)26(46)37-18(9-5-13-36-30(34)35)25(45)40-21(16-51)27(47)38-19(8-2-4-12-32)28(48)41-14-6-10-22(41)29(49)50/h17-22,51H,1-16,31-33H2,(H,37,46)(H,38,47)(H,39,44)(H,40,45)(H,42,43)(H,49,50)(H4,34,35,36)/t17-,18-,19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 745.90 g/mol, XLogP of -3.96, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134825454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).