(3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C41H40ClN5O7S — CID 175234394

About (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175234394) has the molecular formula C41H40ClN5O7S and a molecular weight of 782.32 g/mol. Its IUPAC name is (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175234394
• Molecular Formula: C41H40ClN5O7S
• Molecular Weight: 782.32 g/mol
• Exact Mass: 781.23
• IUPAC Name: (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@H](C(=O)O)C7)cc(C#N)c6s5)c4C)cccc32)c(Cl)cc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C41H40ClN5O7S/c1-22-28(5-3-6-29(22)40-45-34-14-23(13-25(17-43)37(34)55-40)20-47-12-11-24(21-47)41(51)52)30-7-4-8-32-31(30)9-10-35(32)54-39-33(42)15-26(38(46-39)53-2)18-44-19-27(48)16-36(49)50/h3-8,13-15,24,27,35,44,48H,9-12,16,18-21H2,1-2H3,(H,49,50)(H,51,52)/t24-,27?,35-/m0/s1
• InChIKey: GNUFYVQAPSSDMP-UETROADHSA-N
• XLogP: 6.77
• TPSA: 178.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.32
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 175234394) is (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@H](C(=O)O)C7)cc(C#N)c6s5)c4C)cccc32)c(Cl)cc1CNCC(O)CC(=O)O.

What is the InChIKey of (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is GNUFYVQAPSSDMP-UETROADHSA-N. The full InChI is InChI=1S/C41H40ClN5O7S/c1-22-28(5-3-6-29(22)40-45-34-14-23(13-25(17-43)37(34)55-40)20-47-12-11-24(21-47)41(51)52)30-7-4-8-32-31(30)9-10-35(32)54-39-33(42)15-26(38(46-39)53-2)18-44-19-27(48)16-36(49)50/h3-8,13-15,24,27,35,44,48H,9-12,16,18-21H2,1-2H3,(H,49,50)(H,51,52)/t24-,27?,35-/m0/s1.

What are the key properties of (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 782.32 g/mol, XLogP of 6.77, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[2-[3-[(1S)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzothiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175234394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).