(2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid

C45H47ClN4O9 — CID 140933801

About (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 140933801) has the molecular formula C45H47ClN4O9 and a molecular weight of 823.34 g/mol. Its IUPAC name is (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 140933801
• Molecular Formula: C45H47ClN4O9
• Molecular Weight: 823.34 g/mol
• Exact Mass: 822.30
• IUPAC Name: (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(OCc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCN[C@@](C)(CO)C(=O)O)cc2)c1C
• InChI: InChI=1S/C45H47ClN4O9/c1-28-36(32-11-13-35(14-12-32)57-16-15-49-44(3,26-51)42(53)54)7-5-8-37(28)38-9-6-10-40(29(38)2)59-25-34-19-41(58-24-31-17-30(20-47)21-48-22-31)33(18-39(34)46)23-50-45(4,27-52)43(55)56/h5-14,17-19,21-22,49-52H,15-16,23-27H2,1-4H3,(H,53,54)(H,55,56)/t44-,45-/m0/s1
• InChIKey: FGILLPHOUWPLGZ-GSVOJQHPSA-N
• XLogP: 6.44
• TPSA: 203.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.34
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
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 (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid (CID 140933801) is (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(OCc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCN[C@@](C)(CO)C(=O)O)cc2)c1C.

What is the InChIKey of (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is FGILLPHOUWPLGZ-GSVOJQHPSA-N. The full InChI is InChI=1S/C45H47ClN4O9/c1-28-36(32-11-13-35(14-12-32)57-16-15-49-44(3,26-51)42(53)54)7-5-8-37(28)38-9-6-10-40(29(38)2)59-25-34-19-41(58-24-31-17-30(20-47)21-48-22-31)33(18-39(34)46)23-50-45(4,27-52)43(55)56/h5-14,17-19,21-22,49-52H,15-16,23-27H2,1-4H3,(H,53,54)(H,55,56)/t44-,45-/m0/s1.

What are the key properties of (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 823.34 g/mol, XLogP of 6.44, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methoxy]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 140933801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).