(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

C32H28ClN3O5 — CID 134164888

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134164888) has the molecular formula C32H28ClN3O5 and a molecular weight of 570.05 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 134164888
• Molecular Formula: C32H28ClN3O5
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.17
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C32H28ClN3O5/c33-27-12-23(17-36-28(18-37)32(38)39)30(40-19-21-11-20(14-34)15-35-16-21)13-31(27)41-29-10-9-25-24(7-4-8-26(25)29)22-5-2-1-3-6-22/h1-8,11-13,15-16,28-29,36-37H,9-10,17-19H2,(H,38,39)/t28-,29-/m0/s1
• InChIKey: XFMADIVPJSLSMQ-VMPREFPWSA-N
• XLogP: 5.45
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134164888) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is XFMADIVPJSLSMQ-VMPREFPWSA-N. The full InChI is InChI=1S/C32H28ClN3O5/c33-27-12-23(17-36-28(18-37)32(38)39)30(40-19-21-11-20(14-34)15-35-16-21)13-31(27)41-29-10-9-25-24(7-4-8-26(25)29)22-5-2-1-3-6-22/h1-8,11-13,15-16,28-29,36-37H,9-10,17-19H2,(H,38,39)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 570.05 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134164888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).