(2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid

C32H47FN6O3 — CID 175082361

About (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid

(2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid (PubChem CID 175082361) has the molecular formula C32H47FN6O3 and a molecular weight of 582.77 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid
• PubChem CID: 175082361
• Molecular Formula: C32H47FN6O3
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.37
• IUPAC Name: (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)CC[C@H](Nc1nn(C)c2ccccc12)C(=O)O
• InChI: InChI=1S/C32H47FN6O3/c1-32(2,17-16-27(31(40)41)36-30-26-12-5-6-13-28(26)38(3)37-30)22-39(20-24(33)21-42-4)19-8-7-11-25-15-14-23-10-9-18-34-29(23)35-25/h5-6,12-15,24,27H,7-11,16-22H2,1-4H3,(H,34,35)(H,36,37)(H,40,41)/t24-,27-/m0/s1
• InChIKey: ZUZTTYKMVJRHHC-IGKIAQTJSA-N
• XLogP: 5.31
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid (CID 175082361) is (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)CC[C@H](Nc1nn(C)c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid?

The InChIKey is ZUZTTYKMVJRHHC-IGKIAQTJSA-N. The full InChI is InChI=1S/C32H47FN6O3/c1-32(2,17-16-27(31(40)41)36-30-26-12-5-6-13-28(26)38(3)37-30)22-39(20-24(33)21-42-4)19-8-7-11-25-15-14-23-10-9-18-34-29(23)35-25/h5-6,12-15,24,27H,7-11,16-22H2,1-4H3,(H,34,35)(H,36,37)(H,40,41)/t24-,27-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid?

(2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid has a molecular weight of 582.77 g/mol, XLogP of 5.31, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-5,5-dimethyl-2-[(1-methylindazol-3-yl)amino]hexanoic acid is sourced from PubChem (CID 175082361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).