(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid

C44H45ClN4O6 — CID 129019992

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid (PubChem CID 129019992) has the molecular formula C44H45ClN4O6 and a molecular weight of 761.32 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid
• PubChem CID: 129019992
• Molecular Formula: C44H45ClN4O6
• Molecular Weight: 761.32 g/mol
• Exact Mass: 760.30
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@H](C(=O)O)c3ccccc3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C44H45ClN4O6/c1-29-34(11-6-12-37(29)38-13-7-14-40(30(38)2)53-18-8-16-49-17-15-36(50)26-49)28-55-42-21-41(54-27-32-19-31(22-46)23-47-24-32)35(20-39(42)45)25-48-43(44(51)52)33-9-4-3-5-10-33/h3-7,9-14,19-21,23-24,36,43,48,50H,8,15-18,25-28H2,1-2H3,(H,51,52)/t36?,43-/m0/s1
• InChIKey: YMLIXFKBOMUHPS-DWHZGCDXSA-N
• XLogP: 7.80
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.32
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid (CID 129019992) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@H](C(=O)O)c3ccccc3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid?

The InChIKey is YMLIXFKBOMUHPS-DWHZGCDXSA-N. The full InChI is InChI=1S/C44H45ClN4O6/c1-29-34(11-6-12-37(29)38-13-7-14-40(30(38)2)53-18-8-16-49-17-15-36(50)26-49)28-55-42-21-41(54-27-32-19-31(22-46)23-47-24-32)35(20-39(42)45)25-48-43(44(51)52)33-9-4-3-5-10-33/h3-7,9-14,19-21,23-24,36,43,48,50H,8,15-18,25-28H2,1-2H3,(H,51,52)/t36?,43-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid has a molecular weight of 761.32 g/mol, XLogP of 7.80, 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-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid is sourced from PubChem (CID 129019992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).