(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C22H38N8O9 — CID 175725512

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175725512) has the molecular formula C22H38N8O9 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175725512
• Molecular Formula: C22H38N8O9
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.28
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C22H38N8O9/c1-10(20(37)30-8-4-6-14(30)21(38)39)27-18(35)13(9-15(32)33)28-19(36)16(11(2)31)29-17(34)12(23)5-3-7-26-22(24)25/h10-14,16,31H,3-9,23H2,1-2H3,(H,27,35)(H,28,36)(H,29,34)(H,32,33)(H,38,39)(H4,24,25,26)/t10-,11+,12-,13-,14-,16-/m0/s1
• InChIKey: JKUDCIBINGFYQL-DPHLJDABSA-N
• XLogP: -4.23
• TPSA: 292.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175725512) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JKUDCIBINGFYQL-DPHLJDABSA-N. The full InChI is InChI=1S/C22H38N8O9/c1-10(20(37)30-8-4-6-14(30)21(38)39)27-18(35)13(9-15(32)33)28-19(36)16(11(2)31)29-17(34)12(23)5-3-7-26-22(24)25/h10-14,16,31H,3-9,23H2,1-2H3,(H,27,35)(H,28,36)(H,29,34)(H,32,33)(H,38,39)(H4,24,25,26)/t10-,11+,12-,13-,14-,16-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of -4.23, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175725512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).