(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C38H29BrN2O5 — CID 58717515

IUPAC(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Br)ccc1OCc1nccc2ccccc12
InChIInChI=1S/C38H29BrN2O5/c39-28-18-19-35(45-24-34-30-11-5-4-8-26(30)20-21-40-34)32(23-28)37(42)41-33(38(43)44)22-25-14-16-27(17-15-25)31-12-6-7-13-36(31)46-29-9-2-1-3-10-29/h1-21,23,33H,22,24H2,(H,41,42)(H,43,44)/t33-/m0/s1
InChIKeyPQYMCNNEQDBFPZ-XIFFEERXSA-N
MW673.56 g/mol
LogP8.46
Rot. Bonds11

About (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717515) has the molecular formula C38H29BrN2O5 and a molecular weight of 673.56 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID58717515
Molecular FormulaC38H29BrN2O5
Molecular Weight673.56 g/mol
Exact Mass672.13
IUPAC Name(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Br)ccc1OCc1nccc2ccccc12
InChIInChI=1S/C38H29BrN2O5/c39-28-18-19-35(45-24-34-30-11-5-4-8-26(30)20-21-40-34)32(23-28)37(42)41-33(38(43)44)22-25-14-16-27(17-15-25)31-12-6-7-13-36(31)46-29-9-2-1-3-10-29/h1-21,23,33H,22,24H2,(H,41,42)(H,43,44)/t33-/m0/s1
InChIKeyPQYMCNNEQDBFPZ-XIFFEERXSA-N
XLogP8.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.56
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58717515) is (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Br)ccc1OCc1nccc2ccccc12.
What is the InChIKey of (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is PQYMCNNEQDBFPZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H29BrN2O5/c39-28-18-19-35(45-24-34-30-11-5-4-8-26(30)20-21-40-34)32(23-28)37(42)41-33(38(43)44)22-25-14-16-27(17-15-25)31-12-6-7-13-36(31)46-29-9-2-1-3-10-29/h1-21,23,33H,22,24H2,(H,41,42)(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 673.56 g/mol, XLogP of 8.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).