[1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C30H32ClF4N3O6 — CID 10009335

About [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

[1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10009335) has the molecular formula C30H32ClF4N3O6 and a molecular weight of 642.05 g/mol. Its IUPAC name is [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 10009335
• Molecular Formula: C30H32ClF4N3O6
• Molecular Weight: 642.05 g/mol
• Exact Mass: 641.19
• IUPAC Name: [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)CN(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C30H32ClF4N3O6/c1-6-22(38-10-9-16-7-8-17(31)11-18(16)29(38)42)28(41)36-21(13-24(40)44-30(2,3)15-37(4)5)23(39)14-43-27-25(34)19(32)12-20(33)26(27)35/h7-12,21-22H,6,13-15H2,1-5H3,(H,36,41)/t21?,22-/m0/s1
• InChIKey: GJUKILZJFBAUTQ-KEKNWZKVSA-N
• XLogP: 4.57
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10009335) is [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)CN(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.

What is the InChIKey of [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is GJUKILZJFBAUTQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H32ClF4N3O6/c1-6-22(38-10-9-16-7-8-17(31)11-18(16)29(38)42)28(41)36-21(13-24(40)44-30(2,3)15-37(4)5)23(39)14-43-27-25(34)19(32)12-20(33)26(27)35/h7-12,21-22H,6,13-15H2,1-5H3,(H,36,41)/t21?,22-/m0/s1.

What are the key properties of [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

[1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 642.05 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 10009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).