(2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C41H40BrClN4O5 — CID 142460006

About (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 142460006) has the molecular formula C41H40BrClN4O5 and a molecular weight of 784.15 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 142460006
• Molecular Formula: C41H40BrClN4O5
• Molecular Weight: 784.15 g/mol
• Exact Mass: 782.19
• IUPAC Name: (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(CN(C)C)cc2)c1Br
• InChI: InChI=1S/C41H40BrClN4O5/c1-26-31(7-5-8-33(26)35-10-6-9-34(39(35)42)30-13-11-27(12-14-30)22-47(3)4)24-52-38-17-37(51-23-29-15-28(18-44)19-45-20-29)32(16-36(38)43)21-46-41(2,25-48)40(49)50/h5-17,19-20,46,48H,21-25H2,1-4H3,(H,49,50)/t41-/m0/s1
• InChIKey: BUHUNOZPVTZVOD-RWYGWLOXSA-N
• XLogP: 8.16
• TPSA: 127.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.15
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 142460006) is (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(CN(C)C)cc2)c1Br.

What is the InChIKey of (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is BUHUNOZPVTZVOD-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H40BrClN4O5/c1-26-31(7-5-8-33(26)35-10-6-9-34(39(35)42)30-13-11-27(12-14-30)22-47(3)4)24-52-38-17-37(51-23-29-15-28(18-44)19-45-20-29)32(16-36(38)43)21-46-41(2,25-48)40(49)50/h5-17,19-20,46,48H,21-25H2,1-4H3,(H,49,50)/t41-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 784.15 g/mol, XLogP of 8.16, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 142460006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).