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

C42H47ClN4O6 — CID 166686107

IUPAC(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(OCCCN2CCCCC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl
InChIInChI=1S/C42H47ClN4O6/c1-27-32(9-7-12-37(27)51-18-8-17-47-15-4-3-5-16-47)33-10-6-11-35-34(33)13-14-38(35)53-40-21-39(52-26-30-19-29(22-44)23-45-24-30)31(20-36(40)43)25-46-41(28(2)48)42(49)50/h6-7,9-12,19-21,23-24,28,38,41,46,48H,3-5,8,13-18,25-26H2,1-2H3,(H,49,50)/t28-,38+,41+/m1/s1
InChIKeyZXFKRQZZECHHQU-KSTNVNJUSA-N
MW739.31 g/mol
LogP7.41
Rot. Bonds16

About (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 166686107) has the molecular formula C42H47ClN4O6 and a molecular weight of 739.31 g/mol. Its IUPAC name is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID166686107
Molecular FormulaC42H47ClN4O6
Molecular Weight739.31 g/mol
Exact Mass738.32
IUPAC Name(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(OCCCN2CCCCC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)O)[C@@H](C)O)cc1Cl
InChIInChI=1S/C42H47ClN4O6/c1-27-32(9-7-12-37(27)51-18-8-17-47-15-4-3-5-16-47)33-10-6-11-35-34(33)13-14-38(35)53-40-21-39(52-26-30-19-29(22-44)23-45-24-30)31(20-36(40)43)25-46-41(28(2)48)42(49)50/h6-7,9-12,19-21,23-24,28,38,41,46,48H,3-5,8,13-18,25-26H2,1-2H3,(H,49,50)/t28-,38+,41+/m1/s1
InChIKeyZXFKRQZZECHHQU-KSTNVNJUSA-N
XLogP7.41
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.31
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 166686107) is (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(OCCCN2CCCCC2)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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is ZXFKRQZZECHHQU-KSTNVNJUSA-N. The full InChI is InChI=1S/C42H47ClN4O6/c1-27-32(9-7-12-37(27)51-18-8-17-47-15-4-3-5-16-47)33-10-6-11-35-34(33)13-14-38(35)53-40-21-39(52-26-30-19-29(22-44)23-45-24-30)31(20-36(40)43)25-46-41(28(2)48)42(49)50/h6-7,9-12,19-21,23-24,28,38,41,46,48H,3-5,8,13-18,25-26H2,1-2H3,(H,49,50)/t28-,38+,41+/m1/s1.
What are the key properties of (2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 739.31 g/mol, XLogP of 7.41, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 166686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).