(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

C32H41FN4O3 — CID 158607056

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 158607056) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 158607056
• Molecular Formula: C32H41FN4O3
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.32
• IUPAC Name: (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cc(-c2ccccc2)ccn1)C(=O)O
• InChI: InChI=1S/C32H41FN4O3/c1-40-23-27(33)22-37(19-8-7-12-28-15-14-25-11-5-6-13-29(25)35-28)20-17-30(32(38)39)36-31-21-26(16-18-34-31)24-9-3-2-4-10-24/h2-4,9-10,14-16,18,21,27,30H,5-8,11-13,17,19-20,22-23H2,1H3,(H,34,36)(H,38,39)/t27-,30-/m0/s1
• InChIKey: FFCHEGSOODSEND-FIBWVYCGSA-N
• XLogP: 5.59
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	5.59
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)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (CID 158607056) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cc(-c2ccccc2)ccn1)C(=O)O.

What is the InChIKey of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The InChIKey is FFCHEGSOODSEND-FIBWVYCGSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-40-23-27(33)22-37(19-8-7-12-28-15-14-25-11-5-6-13-29(25)35-28)20-17-30(32(38)39)36-31-21-26(16-18-34-31)24-9-3-2-4-10-24/h2-4,9-10,14-16,18,21,27,30H,5-8,11-13,17,19-20,22-23H2,1H3,(H,34,36)(H,38,39)/t27-,30-/m0/s1.

What are the key properties of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 548.70 g/mol, XLogP of 5.59, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 158607056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).