(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C15H27N7O5 — CID 145453752

About (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145453752) has the molecular formula C15H27N7O5 and a molecular weight of 385.43 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 145453752
• Molecular Formula: C15H27N7O5
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.21
• IUPAC Name: (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C15H27N7O5/c16-8(3-1-5-20-15(18)19)12(24)21-9(7-11(17)23)13(25)22-6-2-4-10(22)14(26)27/h8-10H,1-7,16H2,(H2,17,23)(H,21,24)(H,26,27)(H4,18,19,20)/t8-,9-,10+/m0/s1
• InChIKey: GHNDBBVSWOWYII-LPEHRKFASA-N
• XLogP: -3.20
• TPSA: 220.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 145453752) is (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GHNDBBVSWOWYII-LPEHRKFASA-N. The full InChI is InChI=1S/C15H27N7O5/c16-8(3-1-5-20-15(18)19)12(24)21-9(7-11(17)23)13(25)22-6-2-4-10(22)14(26)27/h8-10H,1-7,16H2,(H2,17,23)(H,21,24)(H,26,27)(H4,18,19,20)/t8-,9-,10+/m0/s1.

What are the key properties of (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of -3.20, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145453752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).