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

C42H47ClN4O7 — CID 137459192

About (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 137459192) has the molecular formula C42H47ClN4O7 and a molecular weight of 755.31 g/mol. Its IUPAC name is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 137459192
• Molecular Formula: C42H47ClN4O7
• Molecular Weight: 755.31 g/mol
• Exact Mass: 754.31
• IUPAC Name: (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl
• InChI: InChI=1S/C42H47ClN4O7/c1-26-32(6-4-9-37(26)52-17-5-14-47-15-12-31(49)13-16-47)33-7-3-8-35-34(33)10-11-38(35)54-40-20-39(53-25-29-18-28(21-44)22-45-23-29)30(19-36(40)43)24-46-41(27(2)48)42(50)51/h3-4,6-9,18-20,22-23,27,31,38,41,46,48-49H,5,10-17,24-25H2,1-2H3,(H,50,51)/t27-,38+,41+/m1/s1
• InChIKey: LZUJZBQMIVCPOZ-YEQRAJLLSA-N
• XLogP: 6.38
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.31
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 137459192) is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl.

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

The InChIKey is LZUJZBQMIVCPOZ-YEQRAJLLSA-N. The full InChI is InChI=1S/C42H47ClN4O7/c1-26-32(6-4-9-37(26)52-17-5-14-47-15-12-31(49)13-16-47)33-7-3-8-35-34(33)10-11-38(35)54-40-20-39(53-25-29-18-28(21-44)22-45-23-29)30(19-36(40)43)24-46-41(27(2)48)42(50)51/h3-4,6-9,18-20,22-23,27,31,38,41,46,48-49H,5,10-17,24-25H2,1-2H3,(H,50,51)/t27-,38+,41+/m1/s1.

What are the key properties of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 755.31 g/mol, XLogP of 6.38, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 137459192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).