(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C40H44Cl2N4O6 — CID 129046335

About (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129046335) has the molecular formula C40H44Cl2N4O6 and a molecular weight of 747.72 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129046335
• Molecular Formula: C40H44Cl2N4O6
• Molecular Weight: 747.72 g/mol
• Exact Mass: 746.26
• IUPAC Name: (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-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(O[C@H](C)CCN2CCCC2)c1Cl
• InChI: InChI=1S/C40H44Cl2N4O6/c1-26(12-15-46-13-4-5-14-46)52-35-11-7-10-33(38(35)42)32-9-6-8-30(27(32)2)24-51-37-18-36(50-23-29-16-28(19-43)20-44-21-29)31(17-34(37)41)22-45-40(3,25-47)39(48)49/h6-11,16-18,20-21,26,45,47H,4-5,12-15,22-25H2,1-3H3,(H,48,49)/t26-,40+/m1/s1
• InChIKey: SEXNKPNDJDYWCZ-IIUZHZGHSA-N
• XLogP: 7.57
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129046335) is (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-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(O[C@H](C)CCN2CCCC2)c1Cl.

What is the InChIKey of (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is SEXNKPNDJDYWCZ-IIUZHZGHSA-N. The full InChI is InChI=1S/C40H44Cl2N4O6/c1-26(12-15-46-13-4-5-14-46)52-35-11-7-10-33(38(35)42)32-9-6-8-30(27(32)2)24-51-37-18-36(50-23-29-16-28(19-43)20-44-21-29)31(17-34(37)41)22-45-40(3,25-47)39(48)49/h6-11,16-18,20-21,26,45,47H,4-5,12-15,22-25H2,1-3H3,(H,48,49)/t26-,40+/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 747.72 g/mol, XLogP of 7.57, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]oxyphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129046335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).