(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

C26H37BrN4O3 — CID 159255068

About (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (PubChem CID 159255068) has the molecular formula C26H37BrN4O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 159255068
• Molecular Formula: C26H37BrN4O3
• Molecular Weight: 533.51 g/mol
• Exact Mass: 532.20
• IUPAC Name: (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid
• SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccc(Br)cn1)C(=O)O
• InChI: InChI=1S/C26H37BrN4O3/c1-19(34-2)18-31(16-14-24(26(32)33)30-25-13-11-21(27)17-28-25)15-6-5-8-22-12-10-20-7-3-4-9-23(20)29-22/h10-13,17,19,24H,3-9,14-16,18H2,1-2H3,(H,28,30)(H,32,33)/t19-,24+/m1/s1
• InChIKey: RDXWCOFIDVQXKH-DVECYGJZSA-N
• XLogP: 4.73
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid (CID 159255068) is (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccc(Br)cn1)C(=O)O.

What is the InChIKey of (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

The InChIKey is RDXWCOFIDVQXKH-DVECYGJZSA-N. The full InChI is InChI=1S/C26H37BrN4O3/c1-19(34-2)18-31(16-14-24(26(32)33)30-25-13-11-21(27)17-28-25)15-6-5-8-22-12-10-20-7-3-4-9-23(20)29-22/h10-13,17,19,24H,3-9,14-16,18H2,1-2H3,(H,28,30)(H,32,33)/t19-,24+/m1/s1.

What are the key properties of (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid has a molecular weight of 533.51 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 159255068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).