2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid

C15H27N7O5 — CID 175735485

About 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid (PubChem CID 175735485) has the molecular formula C15H27N7O5 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 175735485
• Molecular Formula: C15H27N7O5
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.21
• IUPAC Name: 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H27N7O5/c16-15(17)19-6-2-4-10(22-14(27)9-3-1-5-18-9)13(26)21-7-11(23)20-8-12(24)25/h9-10,18H,1-8H2,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H4,16,17,19)/t9-,10-/m0/s1
• InChIKey: DBQPZOPIEUSGHY-UWVGGRQHSA-N
• XLogP: -3.41
• TPSA: 201.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	7
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 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid (CID 175735485) is 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is DBQPZOPIEUSGHY-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H27N7O5/c16-15(17)19-6-2-4-10(22-14(27)9-3-1-5-18-9)13(26)21-7-11(23)20-8-12(24)25/h9-10,18H,1-8H2,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H4,16,17,19)/t9-,10-/m0/s1.

What are the key properties of 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 385.43 g/mol, XLogP of -3.41, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 175735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).