(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid

C43H47ClN4O9 — CID 138616590

About (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 138616590) has the molecular formula C43H47ClN4O9 and a molecular weight of 799.32 g/mol. Its IUPAC name is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 138616590
• Molecular Formula: C43H47ClN4O9
• Molecular Weight: 799.32 g/mol
• Exact Mass: 798.30
• IUPAC Name: (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COC(=O)C1(O)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cncc(C#N)c4)c(CN[C@H](C(=O)O)[C@@H](C)O)cc3Cl)c2C)C1
• InChI: InChI=1S/C43H47ClN4O9/c1-26-31(7-5-10-36(26)55-16-6-14-48-15-13-43(53,25-48)42(52)54-3)32-8-4-9-34-33(32)11-12-37(34)57-39-19-38(56-24-29-17-28(20-45)21-46-22-29)30(18-35(39)44)23-47-40(27(2)49)41(50)51/h4-5,7-10,17-19,21-22,27,37,40,47,49,53H,6,11-16,23-25H2,1-3H3,(H,50,51)/t27-,37+,40+,43?/m1/s1
• InChIKey: BIEXNVOGIGNARZ-XIAUFWARSA-N
• XLogP: 5.53
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.32
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 138616590) is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is COC(=O)C1(O)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cncc(C#N)c4)c(CN[C@H](C(=O)O)[C@@H](C)O)cc3Cl)c2C)C1.

What is the InChIKey of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is BIEXNVOGIGNARZ-XIAUFWARSA-N. The full InChI is InChI=1S/C43H47ClN4O9/c1-26-31(7-5-10-36(26)55-16-6-14-48-15-13-43(53,25-48)42(52)54-3)32-8-4-9-34-33(32)11-12-37(34)57-39-19-38(56-24-29-17-28(20-45)21-46-22-29)30(18-35(39)44)23-47-40(27(2)49)41(50)51/h4-5,7-10,17-19,21-22,27,37,40,47,49,53H,6,11-16,23-25H2,1-3H3,(H,50,51)/t27-,37+,40+,43?/m1/s1.

What are the key properties of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 799.32 g/mol, XLogP of 5.53, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(3-hydroxy-3-methoxycarbonylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 138616590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).