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

C31H30ClN3O5 — CID 134165140

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134165140) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 134165140
• Molecular Formula: C31H30ClN3O5
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.19
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(C5=CCCC5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C31H30ClN3O5/c32-26-11-22(16-35-27(17-36)31(37)38)29(39-18-20-10-19(13-33)14-34-15-20)12-30(26)40-28-9-8-24-23(6-3-7-25(24)28)21-4-1-2-5-21/h3-4,6-7,10-12,14-15,27-28,35-36H,1-2,5,8-9,16-18H2,(H,37,38)/t27-,28-/m0/s1
• InChIKey: DZRLBDXSZHJVPI-NSOVKSMOSA-N
• XLogP: 5.35
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	5.35
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-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134165140) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(C5=CCCC5)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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is DZRLBDXSZHJVPI-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c32-26-11-22(16-35-27(17-36)31(37)38)29(39-18-20-10-19(13-33)14-34-15-20)12-30(26)40-28-9-8-24-23(6-3-7-25(24)28)21-4-1-2-5-21/h3-4,6-7,10-12,14-15,27-28,35-36H,1-2,5,8-9,16-18H2,(H,37,38)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 560.05 g/mol, XLogP of 5.35, 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-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134165140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).