4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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

C120H119Cl3F3N21O19 — CID 157499784

About 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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

4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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 (PubChem CID 157499784) has the molecular formula C120H119Cl3F3N21O19 and a molecular weight of 2322.75 g/mol. Its IUPAC name is 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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.

Molecular Properties

• Compound Name: 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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
• PubChem CID: 157499784
• Molecular Formula: C120H119Cl3F3N21O19
• Molecular Weight: 2322.75 g/mol
• Exact Mass: 2319.80
• IUPAC Name: 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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
• 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.NCCCC[C@H](CC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.N[C@@H](CCCCCC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/2C42H43ClFN7O7.C36H33ClFN7O5/c43-35-12-13-36(51-25-46-47-48-51)34(39(35)44)11-14-38(54)50-21-17-32-31(5-3-6-33(32)40(50)37(53)22-26-7-9-28(10-8-26)41(55)56)27-15-19-49(20-16-27)24-30(52)23-29(42(57)58)4-1-2-18-45;43-34-14-15-36(51-25-46-47-48-51)33(39(34)44)13-16-38(54)50-22-19-31-30(6-4-7-32(31)40(50)37(53)23-26-9-11-28(12-10-26)41(55)56)27-17-20-49(21-18-27)24-29(52)5-2-1-3-8-35(45)42(57)58;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/h3,5-15,25,29,40H,1-2,4,16-24,45H2,(H,55,56)(H,57,58);4,6-7,9-17,25,35,40H,1-3,5,8,18-24,45H2,(H,55,56)(H,57,58);2-13,20-21,34H,14-19,39H2,1H3,(H,49,50)/b14-11+;16-13+;12-9+/t29-,40+;35-,40-;21-,34?/m100/s1
• InChIKey: BYGRLMOCJPHPRO-FRJAIXRWSA-N
• XLogP: 14.17
• TPSA: 568.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.75
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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?

The IUPAC name of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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 (CID 157499784) is 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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.

What is the SMILES notation for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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?

The canonical SMILES for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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 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.NCCCC[C@H](CC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.N[C@@H](CCCCCC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.

What is the InChIKey of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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?

The InChIKey is BYGRLMOCJPHPRO-FRJAIXRWSA-N. The full InChI is InChI=1S/2C42H43ClFN7O7.C36H33ClFN7O5/c43-35-12-13-36(51-25-46-47-48-51)34(39(35)44)11-14-38(54)50-21-17-32-31(5-3-6-33(32)40(50)37(53)22-26-7-9-28(10-8-26)41(55)56)27-15-19-49(20-16-27)24-30(52)23-29(42(57)58)4-1-2-18-45;43-34-14-15-36(51-25-46-47-48-51)33(39(34)44)13-16-38(54)50-22-19-31-30(6-4-7-32(31)40(50)37(53)23-26-9-11-28(12-10-26)41(55)56)27-17-20-49(21-18-27)24-29(52)5-2-1-3-8-35(45)42(57)58;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/h3,5-15,25,29,40H,1-2,4,16-24,45H2,(H,55,56)(H,57,58);4,6-7,9-17,25,35,40H,1-3,5,8,18-24,45H2,(H,55,56)(H,57,58);2-13,20-21,34H,14-19,39H2,1H3,(H,49,50)/b14-11+;16-13+;12-9+/t29-,40+;35-,40-;21-,34?/m100/s1.

What are the key properties of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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?

4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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 has a molecular weight of 2322.75 g/mol, XLogP of 14.17, 43 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-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-[(1S)-5-[1-[(8S)-8-amino-8-carboxy-2-oxooctyl]-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 is sourced from PubChem (CID 157499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).