(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C27H33N5O5S — CID 90708108

About (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 90708108) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 90708108
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• SMILES: CONC1=CCNc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC4)cc3)cc21
• InChI: InChI=1S/C27H33N5O5S/c1-19(2)26(27(33)34)30-38(35,36)32-16-14-31(15-17-32)22-9-6-20(7-10-22)4-5-21-8-11-24-23(18-21)25(29-37-3)12-13-28-24/h6-12,18-19,26,28-30H,13-17H2,1-3H3,(H,33,34)/t26-/m1/s1
• InChIKey: GICAVARKXLSQKH-AREMUKBSSA-N
• XLogP: 2.07
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 90708108) is (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CONC1=CCNc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC4)cc3)cc21.

What is the InChIKey of (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is GICAVARKXLSQKH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-19(2)26(27(33)34)30-38(35,36)32-16-14-31(15-17-32)22-9-6-20(7-10-22)4-5-21-8-11-24-23(18-21)25(29-37-3)12-13-28-24/h6-12,18-19,26,28-30H,13-17H2,1-3H3,(H,33,34)/t26-/m1/s1.

What are the key properties of (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 539.66 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 90708108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).