tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H40ClFN4O6S — CID 11498289

About tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11498289) has the molecular formula C30H40ClFN4O6S and a molecular weight of 639.19 g/mol. Its IUPAC name is tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 11498289
• Molecular Formula: C30H40ClFN4O6S
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.23
• IUPAC Name: tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H40ClFN4O6S/c1-19(2)15-25(28(38)33-12-6-13-34-43(40,41)26-10-9-23(32)17-24(26)31)35-27(37)21-8-7-20-11-14-36(18-22(20)16-21)29(39)42-30(3,4)5/h7-10,16-17,19,25,34H,6,11-15,18H2,1-5H3,(H,33,38)(H,35,37)/t25-/m0/s1
• InChIKey: ZGZCZOITQFYLMI-VWLOTQADSA-N
• XLogP: 4.40
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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 tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11498289) is tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)C[C@H](NC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.

What is the InChIKey of tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZGZCZOITQFYLMI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40ClFN4O6S/c1-19(2)15-25(28(38)33-12-6-13-34-43(40,41)26-10-9-23(32)17-24(26)31)35-27(37)21-8-7-20-11-14-36(18-22(20)16-21)29(39)42-30(3,4)5/h7-10,16-17,19,25,34H,6,11-15,18H2,1-5H3,(H,33,38)(H,35,37)/t25-/m0/s1.

What are the key properties of tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 639.19 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11498289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).