2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C17H26N6O4 — CID 175717350

About 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 175717350) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 175717350
• Molecular Formula: C17H26N6O4
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.20
• IUPAC Name: 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H26N6O4/c18-12(9-11-5-2-1-3-6-11)15(26)23-13(7-4-8-21-17(19)20)16(27)22-10-14(24)25/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,27)(H,23,26)(H,24,25)(H4,19,20,21)/t12-,13-/m1/s1
• InChIKey: CGOMLCQJEMWMCE-CHWSQXEVSA-N
• XLogP: -1.70
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 175717350) is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is CGOMLCQJEMWMCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26N6O4/c18-12(9-11-5-2-1-3-6-11)15(26)23-13(7-4-8-21-17(19)20)16(27)22-10-14(24)25/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,27)(H,23,26)(H,24,25)(H4,19,20,21)/t12-,13-/m1/s1.

What are the key properties of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of -1.70, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 175717350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).