4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C42H41Cl2N5O7 — CID 135360943

About 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135360943) has the molecular formula C42H41Cl2N5O7 and a molecular weight of 798.72 g/mol. Its IUPAC name is 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135360943
• Molecular Formula: C42H41Cl2N5O7
• Molecular Weight: 798.72 g/mol
• Exact Mass: 797.24
• IUPAC Name: 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: N#Cc1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc(-c6ccc(OCCNCCO)cc6)c5Cl)cccc43)c(Cl)cc2CNCC(O)CC(=O)O)c1
• InChI: InChI=1S/C42H41Cl2N5O7/c43-37-18-29(23-48-24-30(51)19-39(52)53)41(55-25-27-17-26(20-45)21-47-22-27)49-42(37)56-38-12-11-34-33(4-2-5-35(34)38)36-6-1-3-32(40(36)44)28-7-9-31(10-8-28)54-16-14-46-13-15-50/h1-10,17-18,21-22,30,38,46,48,50-51H,11-16,19,23-25H2,(H,52,53)/t30?,38-/m0/s1
• InChIKey: NBKZENZZWQYVBO-WNXDWWCPSA-N
• XLogP: 6.52
• TPSA: 179.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135360943) is 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is N#Cc1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc(-c6ccc(OCCNCCO)cc6)c5Cl)cccc43)c(Cl)cc2CNCC(O)CC(=O)O)c1.

What is the InChIKey of 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is NBKZENZZWQYVBO-WNXDWWCPSA-N. The full InChI is InChI=1S/C42H41Cl2N5O7/c43-37-18-29(23-48-24-30(51)19-39(52)53)41(55-25-27-17-26(20-45)21-47-22-27)49-42(37)56-38-12-11-34-33(4-2-5-35(34)38)36-6-1-3-32(40(36)44)28-7-9-31(10-8-28)54-16-14-46-13-15-50/h1-10,17-18,21-22,30,38,46,48,50-51H,11-16,19,23-25H2,(H,52,53)/t30?,38-/m0/s1.

What are the key properties of 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 798.72 g/mol, XLogP of 6.52, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135360943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).