2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C14H29N7O4 — CID 145456579

About 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 145456579) has the molecular formula C14H29N7O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 145456579
• Molecular Formula: C14H29N7O4
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.23
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H29N7O4/c15-6-2-1-4-9(16)12(24)21-10(5-3-7-19-14(17)18)13(25)20-8-11(22)23/h9-10H,1-8,15-16H2,(H,20,25)(H,21,24)(H,22,23)(H4,17,18,19)/t9-,10-/m0/s1
• InChIKey: GAOJCVKPIGHTGO-UWVGGRQHSA-N
• XLogP: -2.82
• TPSA: 211.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	-2.82
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-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 145456579) is 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is GAOJCVKPIGHTGO-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H29N7O4/c15-6-2-1-4-9(16)12(24)21-10(5-3-7-19-14(17)18)13(25)20-8-11(22)23/h9-10H,1-8,15-16H2,(H,20,25)(H,21,24)(H,22,23)(H4,17,18,19)/t9-,10-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 359.43 g/mol, XLogP of -2.82, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 145456579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).