4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid

C115H109Cl3F3N21O25 — CID 159174515

About 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid

4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid (PubChem CID 159174515) has the molecular formula C115H109Cl3F3N21O25 and a molecular weight of 2348.61 g/mol. Its IUPAC name is 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid.

Molecular Properties

• Compound Name: 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid
• PubChem CID: 159174515
• Molecular Formula: C115H109Cl3F3N21O25
• Molecular Weight: 2348.61 g/mol
• Exact Mass: 2345.69
• IUPAC Name: 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid
• SMILES: C[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.N[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.N[C@@H](CCC(=O)O)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.O=CO.O=CO.O=CO
• InChI: InChI=1S/2C38H35ClFN7O7.C36H33ClFN7O5.3CH2O2/c39-29-9-11-31(47-21-42-43-44-47)28(35(29)40)8-12-34(50)46-19-16-26-25(23-14-17-45(18-15-23)33(49)13-10-30(41)38(53)54)2-1-3-27(26)36(46)32(48)20-22-4-6-24(7-5-22)37(51)52;39-29-9-11-31(47-21-42-43-44-47)28(35(29)40)8-12-33(49)46-19-16-26-25(23-14-17-45(18-15-23)37(52)30(41)10-13-34(50)51)2-1-3-27(26)36(46)32(48)20-22-4-6-24(7-5-22)38(53)54;1-21(39)35(48)43-16-13-23(14-17-43)25-3-2-4-27-26(25)15-18-44(34(27)31(46)19-22-5-7-24(8-6-22)36(49)50)32(47)12-9-28-30(45-20-40-41-42-45)11-10-29(37)33(28)38;3*2-1-3/h1-9,11-12,14,21,30,36H,10,13,15-20,41H2,(H,51,52)(H,53,54);1-9,11-12,14,21,30,36H,10,13,15-20,41H2,(H,50,51)(H,53,54);2-13,20-21,34H,14-19,39H2,1H3,(H,49,50);3*1H,(H,2,3)/b2*12-8+;12-9+;;;/t2*30-,36?;21-,34?;;;/m000.../s1
• InChIKey: KMCKXKPQNQUISL-IFZNFKIGSA-N
• XLogP: 10.99
• TPSA: 680.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2348.61
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid?

The IUPAC name of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid (CID 159174515) is 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid.

What is the SMILES notation for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid?

The canonical SMILES for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid is C[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.N[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.N[C@@H](CCC(=O)O)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.O=CO.O=CO.O=CO.

What is the InChIKey of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid?

The InChIKey is KMCKXKPQNQUISL-IFZNFKIGSA-N. The full InChI is InChI=1S/2C38H35ClFN7O7.C36H33ClFN7O5.3CH2O2/c39-29-9-11-31(47-21-42-43-44-47)28(35(29)40)8-12-34(50)46-19-16-26-25(23-14-17-45(18-15-23)33(49)13-10-30(41)38(53)54)2-1-3-27(26)36(46)32(48)20-22-4-6-24(7-5-22)37(51)52;39-29-9-11-31(47-21-42-43-44-47)28(35(29)40)8-12-33(49)46-19-16-26-25(23-14-17-45(18-15-23)37(52)30(41)10-13-34(50)51)2-1-3-27(26)36(46)32(48)20-22-4-6-24(7-5-22)38(53)54;1-21(39)35(48)43-16-13-23(14-17-43)25-3-2-4-27-26(25)15-18-44(34(27)31(46)19-22-5-7-24(8-6-22)36(49)50)32(47)12-9-28-30(45-20-40-41-42-45)11-10-29(37)33(28)38;3*2-1-3/h1-9,11-12,14,21,30,36H,10,13,15-20,41H2,(H,51,52)(H,53,54);1-9,11-12,14,21,30,36H,10,13,15-20,41H2,(H,50,51)(H,53,54);2-13,20-21,34H,14-19,39H2,1H3,(H,49,50);3*1H,(H,2,3)/b2*12-8+;12-9+;;;/t2*30-,36?;21-,34?;;;/m000.../s1.

What are the key properties of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid?

4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid has a molecular weight of 2348.61 g/mol, XLogP of 10.99, 33 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;4-[2-[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid;formic acid is sourced from PubChem (CID 159174515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).