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

C42H46ClFN4O7 — CID 138616548

IUPAC(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(OCCCN2CC[C@@H](O)[C@H](F)C2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl
InChIInChI=1S/C42H46ClFN4O7/c1-25-30(6-4-9-37(25)53-15-5-13-48-14-12-36(50)35(44)23-48)31-7-3-8-33-32(31)10-11-38(33)55-40-18-39(54-24-28-16-27(19-45)20-46-21-28)29(17-34(40)43)22-47-41(26(2)49)42(51)52/h3-4,6-9,16-18,20-21,26,35-36,38,41,47,49-50H,5,10-15,22-24H2,1-2H3,(H,51,52)/t26-,35-,36-,38+,41+/m1/s1
InChIKeyNYPLOMKHQPJNHY-OKAKQKQYSA-N
MW773.30 g/mol
LogP6.32
Rot. Bonds16

About (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 138616548) has the molecular formula C42H46ClFN4O7 and a molecular weight of 773.30 g/mol. Its IUPAC name is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID138616548
Molecular FormulaC42H46ClFN4O7
Molecular Weight773.30 g/mol
Exact Mass772.30
IUPAC Name(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(OCCCN2CC[C@@H](O)[C@H](F)C2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl
InChIInChI=1S/C42H46ClFN4O7/c1-25-30(6-4-9-37(25)53-15-5-13-48-14-12-36(50)35(44)23-48)31-7-3-8-33-32(31)10-11-38(33)55-40-18-39(54-24-28-16-27(19-45)20-46-21-28)29(17-34(40)43)22-47-41(26(2)49)42(51)52/h3-4,6-9,16-18,20-21,26,35-36,38,41,47,49-50H,5,10-15,22-24H2,1-2H3,(H,51,52)/t26-,35-,36-,38+,41+/m1/s1
InChIKeyNYPLOMKHQPJNHY-OKAKQKQYSA-N
XLogP6.32
TPSA157.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.30
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 138616548) is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[3-[3-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(OCCCN2CC[C@@H](O)[C@H](F)C2)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-[(3R,4R)-3-fluoro-4-hydroxypiperidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is NYPLOMKHQPJNHY-OKAKQKQYSA-N. The full InChI is InChI=1S/C42H46ClFN4O7/c1-25-30(6-4-9-37(25)53-15-5-13-48-14-12-36(50)35(44)23-48)31-7-3-8-33-32(31)10-11-38(33)55-40-18-39(54-24-28-16-27(19-45)20-46-21-28)29(17-34(40)43)22-47-41(26(2)49)42(51)52/h3-4,6-9,16-18,20-21,26,35-36,38,41,47,49-50H,5,10-15,22-24H2,1-2H3,(H,51,52)/t26-,35-,36-,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-[(3R,4R)-3-fluoro-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-[(3R,4R)-3-fluoro-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 773.30 g/mol, XLogP of 6.32, 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-[(3R,4R)-3-fluoro-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 138616548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).