(2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid

C37H35ClFN3O6 — CID 145431556

About (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 145431556) has the molecular formula C37H35ClFN3O6 and a molecular weight of 672.15 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 145431556
• Molecular Formula: C37H35ClFN3O6
• Molecular Weight: 672.15 g/mol
• Exact Mass: 671.22
• IUPAC Name: (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: N#CC1=C/C(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNCC(=O)N[C@@H](CO)C(=O)O)=C\CC/C=C\1
• InChI: InChI=1S/C37H35ClFN3O6/c38-30-16-25(19-41-20-36(44)42-32(21-43)37(45)46)34(47-22-24-8-3-1-2-7-23(15-24)18-40)17-35(30)48-33-14-13-27-26(10-6-11-29(27)33)28-9-4-5-12-31(28)39/h2,4-12,15-17,32-33,41,43H,1,3,13-14,19-22H2,(H,42,44)(H,45,46)/b7-2-,23-15+,24-8+/t32-,33-/m0/s1
• InChIKey: DNDQBDADDHDOKN-LKMNAESPSA-N
• XLogP: 5.97
• TPSA: 140.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.15
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid (CID 145431556) is (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid is N#CC1=C/C(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNCC(=O)N[C@@H](CO)C(=O)O)=C\CC/C=C\1.

What is the InChIKey of (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is DNDQBDADDHDOKN-LKMNAESPSA-N. The full InChI is InChI=1S/C37H35ClFN3O6/c38-30-16-25(19-41-20-36(44)42-32(21-43)37(45)46)34(47-22-24-8-3-1-2-7-23(15-24)18-40)17-35(30)48-33-14-13-27-26(10-6-11-29(27)33)28-9-4-5-12-31(28)39/h2,4-12,15-17,32-33,41,43H,1,3,13-14,19-22H2,(H,42,44)(H,45,46)/b7-2-,23-15+,24-8+/t32-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 672.15 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[5-chloro-2-[[(1E,5Z,7E)-7-cyanocycloocta-1,5,7-trien-1-yl]methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).