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

C30H32ClN3O5 — CID 170661256

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

propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate (PubChem CID 170661256) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
• PubChem CID: 170661256
• Molecular Formula: C30H32ClN3O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.20
• IUPAC Name: propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@](C)(CO)NCc1cc(Cl)c(O[C@H]2CCc3ccccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C30H32ClN3O5/c1-19(2)38-29(36)30(3,18-35)34-16-23-11-25(31)28(39-26-9-8-22-6-4-5-7-24(22)26)12-27(23)37-17-21-10-20(13-32)14-33-15-21/h4-7,10-12,14-15,19,26,34-35H,8-9,16-18H2,1-3H3/t26-,30-/m0/s1
• InChIKey: YKSBVGGZVHOOLK-YZNIXAGQSA-N
• XLogP: 5.04
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate (CID 170661256) is propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate is CC(C)OC(=O)[C@](C)(CO)NCc1cc(Cl)c(O[C@H]2CCc3ccccc32)cc1OCc1cncc(C#N)c1.

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

The InChIKey is YKSBVGGZVHOOLK-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-19(2)38-29(36)30(3,18-35)34-16-23-11-25(31)28(39-26-9-8-22-6-4-5-7-24(22)26)12-27(23)37-17-21-10-20(13-32)14-33-15-21/h4-7,10-12,14-15,19,26,34-35H,8-9,16-18H2,1-3H3/t26-,30-/m0/s1.

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

propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate has a molecular weight of 550.06 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 170661256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).