(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

C29H37F3N6O3 — CID 169428842

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C29H37F3N6O3/c1-19-34-25-18-21(29(30,31)32)9-11-23(25)27(35-19)37-24(28(39)40)12-15-38(16-17-41-2)14-4-3-7-22-10-8-20-6-5-13-33-26(20)36-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,33,36)(H,39,40)(H,34,35,37)/t24-/m0/s1
InChIKeyQUBMDZKYIXZDFZ-DEOSSOPVSA-N
MW574.65 g/mol
LogP4.94
Rot. Bonds14

About (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 169428842) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
PubChem CID169428842
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C29H37F3N6O3/c1-19-34-25-18-21(29(30,31)32)9-11-23(25)27(35-19)37-24(28(39)40)12-15-38(16-17-41-2)14-4-3-7-22-10-8-20-6-5-13-33-26(20)36-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,33,36)(H,39,40)(H,34,35,37)/t24-/m0/s1
InChIKeyQUBMDZKYIXZDFZ-DEOSSOPVSA-N
XLogP4.94
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (CID 169428842) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(C(F)(F)F)ccc12)C(=O)O.
What is the InChIKey of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The InChIKey is QUBMDZKYIXZDFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-19-34-25-18-21(29(30,31)32)9-11-23(25)27(35-19)37-24(28(39)40)12-15-38(16-17-41-2)14-4-3-7-22-10-8-20-6-5-13-33-26(20)36-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,33,36)(H,39,40)(H,34,35,37)/t24-/m0/s1.
What are the key properties of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 574.65 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 169428842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).