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

C41H39ClN4O5 — CID 167160289

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

2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167160289) has the molecular formula C41H39ClN4O5 and a molecular weight of 703.24 g/mol. Its IUPAC name is 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167160289
• Molecular Formula: C41H39ClN4O5
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.26
• IUPAC Name: 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CC(N)C3)c1C
• InChI: InChI=1S/C41H39ClN4O5/c1-24-30(5-3-7-35(24)36-8-4-6-34(25(36)2)29-10-9-28-13-33(44)14-31(28)12-29)23-51-40-16-39(50-22-27-11-26(17-43)18-45-19-27)32(15-37(40)42)20-46-38(21-47)41(48)49/h3-12,15-16,18-19,33,38,46-47H,13-14,20-23,44H2,1-2H3,(H,48,49)
• InChIKey: KHECKWVNGNYBEO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 150.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 167160289) is 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CC(N)C3)c1C.

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

The InChIKey is KHECKWVNGNYBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN4O5/c1-24-30(5-3-7-35(24)36-8-4-6-34(25(36)2)29-10-9-28-13-33(44)14-31(28)12-29)23-51-40-16-39(50-22-27-11-26(17-43)18-45-19-27)32(15-37(40)42)20-46-38(21-47)41(48)49/h3-12,15-16,18-19,33,38,46-47H,13-14,20-23,44H2,1-2H3,(H,48,49).

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

2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 703.24 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167160289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).