2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid

C22H24N2O5 — CID 101223542

IUPAC2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(CCC(NC2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/i1D,2D,3D,6D,7D
InChIKeyMADRIHWFJGRSBP-FSTBWYLISA-N
MW401.47 g/mol
LogP2.09
Rot. Bonds8

About 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid

2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid (PubChem CID 101223542) has the molecular formula C22H24N2O5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid.

Molecular Properties

Compound Name2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
PubChem CID101223542
Molecular FormulaC22H24N2O5
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(CCC(NC2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/i1D,2D,3D,6D,7D
InChIKeyMADRIHWFJGRSBP-FSTBWYLISA-N
XLogP2.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70876163
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
CID 70448850
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The IUPAC name of 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid (CID 101223542) is 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid.
What is the SMILES notation for 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The canonical SMILES for 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid is [2H]c1c([2H])c([2H])c(CCC(NC2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c([2H])c1[2H].
What is the InChIKey of 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The InChIKey is MADRIHWFJGRSBP-FSTBWYLISA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/i1D,2D,3D,6D,7D.
What are the key properties of 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid has a molecular weight of 401.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid is sourced from PubChem (CID 101223542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).