methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride

C24H49ClN6O4 — CID 70693718

About methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride

methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride (PubChem CID 70693718) has the molecular formula C24H49ClN6O4 and a molecular weight of 521.15 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride
• PubChem CID: 70693718
• Molecular Formula: C24H49ClN6O4
• Molecular Weight: 521.15 g/mol
• Exact Mass: 520.35
• IUPAC Name: methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride
• SMILES: COC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
• InChI: InChI=1S/C24H48N6O4.ClH/c1-19(2)17-21(23(32)29-20(24(33)34-3)9-4-5-10-25)28-22(31)18-30-15-7-13-26-11-6-12-27-14-8-16-30;/h19-21,26-27H,4-18,25H2,1-3H3,(H,28,31)(H,29,32);1H/t20-,21-;/m0./s1
• InChIKey: MTVLCFZSFMKJQE-GUTACTQSSA-N
• XLogP: 0.39
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.15
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride?

The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride (CID 70693718) is methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride.

What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride?

The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl.

What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride?

The InChIKey is MTVLCFZSFMKJQE-GUTACTQSSA-N. The full InChI is InChI=1S/C24H48N6O4.ClH/c1-19(2)17-21(23(32)29-20(24(33)34-3)9-4-5-10-25)28-22(31)18-30-15-7-13-26-11-6-12-27-14-8-16-30;/h19-21,26-27H,4-18,25H2,1-3H3,(H,28,31)(H,29,32);1H/t20-,21-;/m0./s1.

What are the key properties of methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride?

methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride has a molecular weight of 521.15 g/mol, XLogP of 0.39, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 70693718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).