(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid

C29H20F2N2O3 — CID 170588902

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)cccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H20F2N2O3/c30-24-11-4-12-25(31)27(24)28(34)33-26(29(35)36)15-18-6-2-8-20-19(18)7-3-10-21(20)22-9-1-5-17-13-14-32-16-23(17)22/h1-14,16,26H,15H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyWYDFANJGSMDPKH-SANMLTNESA-N
MW482.49 g/mol
LogP5.76
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid (PubChem CID 170588902) has the molecular formula C29H20F2N2O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
PubChem CID170588902
Molecular FormulaC29H20F2N2O3
Molecular Weight482.49 g/mol
Exact Mass482.14
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)cccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H20F2N2O3/c30-24-11-4-12-25(31)27(24)28(34)33-26(29(35)36)15-18-6-2-8-20-19(18)7-3-10-21(20)22-9-1-5-17-13-14-32-16-23(17)22/h1-14,16,26H,15H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyWYDFANJGSMDPKH-SANMLTNESA-N
XLogP5.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030398
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
CID 177292059
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 177292276
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170589033
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid
CID 177291943
(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170589195
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170398692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid (CID 170588902) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid is O=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)cccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid?
The InChIKey is WYDFANJGSMDPKH-SANMLTNESA-N. The full InChI is InChI=1S/C29H20F2N2O3/c30-24-11-4-12-25(31)27(24)28(34)33-26(29(35)36)15-18-6-2-8-20-19(18)7-3-10-21(20)22-9-1-5-17-13-14-32-16-23(17)22/h1-14,16,26H,15H2,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid has a molecular weight of 482.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 170588902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).