(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid

C30H31F3N4O6 — CID 162552435

About (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid

(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid (PubChem CID 162552435) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
• PubChem CID: 162552435
• Molecular Formula: C30H31F3N4O6
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.22
• IUPAC Name: (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC4=CC(C)C(C(F)(F)F)C=C4)cc3)ccnc2cc1OCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C30H31F3N4O6/c1-17-14-19(7-10-22(17)30(31,32)33)37-29(40)36-18-5-8-20(9-6-18)43-25-11-12-35-24-16-27(26(41-2)15-21(24)25)42-13-3-4-23(34)28(38)39/h5-12,14-17,22-23H,3-4,13,34H2,1-2H3,(H,38,39)(H2,36,37,40)/t17?,22?,23-/m0/s1
• InChIKey: HRXLWRKRFUYRKT-KGBGCIRMSA-N
• XLogP: 6.00
• TPSA: 145.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid?

The IUPAC name of (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid (CID 162552435) is (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid is COc1cc2c(Oc3ccc(NC(=O)NC4=CC(C)C(C(F)(F)F)C=C4)cc3)ccnc2cc1OCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid?

The InChIKey is HRXLWRKRFUYRKT-KGBGCIRMSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c1-17-14-19(7-10-22(17)30(31,32)33)37-29(40)36-18-5-8-20(9-6-18)43-25-11-12-35-24-16-27(26(41-2)15-21(24)25)42-13-3-4-23(34)28(38)39/h5-12,14-17,22-23H,3-4,13,34H2,1-2H3,(H,38,39)(H2,36,37,40)/t17?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid?

(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid has a molecular weight of 600.59 g/mol, XLogP of 6.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid is sourced from PubChem (CID 162552435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).