(2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid

C38H32BrCl2N5O4 — CID 167160416

About (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid

(2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 167160416) has the molecular formula C38H32BrCl2N5O4 and a molecular weight of 773.51 g/mol. Its IUPAC name is (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid
• PubChem CID: 167160416
• Molecular Formula: C38H32BrCl2N5O4
• Molecular Weight: 773.51 g/mol
• Exact Mass: 771.10
• IUPAC Name: (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid
• SMILES: C[C@H](NCc1cc(Br)c(OCc2cccc(-c3cccc(-c4ccc5c(c4)C[C@@H](N)C5)c3Cl)c2Cl)nc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C38H32BrCl2N5O4/c1-21(38(47)48)45-18-28-14-33(39)37(46-36(28)49-19-23-10-22(15-42)16-44-17-23)50-20-26-4-2-6-31(34(26)40)32-7-3-5-30(35(32)41)25-9-8-24-12-29(43)13-27(24)11-25/h2-11,14,16-17,21,29,45H,12-13,18-20,43H2,1H3,(H,47,48)/t21-,29-/m0/s1
• InChIKey: JFXWUYPEFSTZMO-LGGPFLRQSA-N
• XLogP: 7.90
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid?

The IUPAC name of (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid (CID 167160416) is (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid is C[C@H](NCc1cc(Br)c(OCc2cccc(-c3cccc(-c4ccc5c(c4)C[C@@H](N)C5)c3Cl)c2Cl)nc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid?

The InChIKey is JFXWUYPEFSTZMO-LGGPFLRQSA-N. The full InChI is InChI=1S/C38H32BrCl2N5O4/c1-21(38(47)48)45-18-28-14-33(39)37(46-36(28)49-19-23-10-22(15-42)16-44-17-23)50-20-26-4-2-6-31(34(26)40)32-7-3-5-30(35(32)41)25-9-8-24-12-29(43)13-27(24)11-25/h2-11,14,16-17,21,29,45H,12-13,18-20,43H2,1H3,(H,47,48)/t21-,29-/m0/s1.

What are the key properties of (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid?

(2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 773.51 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 167160416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).