[(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

C30H40N4O6 — CID 135259711

About [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

[(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (PubChem CID 135259711) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• PubChem CID: 135259711
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
• InChI: InChI=1S/C30H40N4O6/c1-18(2)33(29(38)39)26-16-19(3)34(20(4)35)25-13-12-23(17-24(25)26)21-8-10-22(11-9-21)27(36)31-14-15-32-28(37)40-30(5,6)7/h8-13,17-19,26H,14-16H2,1-7H3,(H,31,36)(H,32,37)(H,38,39)/t19-,26+/m0/s1
• InChIKey: HJEXCJOHYGGJPL-AFMDSPMNSA-N
• XLogP: 5.18
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (CID 135259711) is [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C.

What is the InChIKey of [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The InChIKey is HJEXCJOHYGGJPL-AFMDSPMNSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-18(2)33(29(38)39)26-16-19(3)34(20(4)35)25-13-12-23(17-24(25)26)21-8-10-22(11-9-21)27(36)31-14-15-32-28(37)40-30(5,6)7/h8-13,17-19,26H,14-16H2,1-7H3,(H,31,36)(H,32,37)(H,38,39)/t19-,26+/m0/s1.

What are the key properties of [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

[(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 552.67 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 135259711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).