(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

C45H47ClN4O9 — CID 158481338

IUPAC(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
SMILES[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cn5)c4C)c3C)c(Cl)cc2CCC[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C45H47ClN4O9/c1-28-32(27-59-43-21-42(58-26-30-17-33(47-3)23-49-22-30)31(18-40(43)46)7-4-9-34(51)19-44(53)54)8-5-10-37(28)38-11-6-12-39(29(38)2)41-14-13-36(25-50-41)57-16-15-48-24-35(52)20-45(55)56/h5-6,8,10-14,17-18,21-23,25,34-35,48,51-52H,4,7,9,15-16,19-20,24,26-27H2,1-2H3,(H,53,54)(H,55,56)/t34-,35+/m1/s1
InChIKeyRNMHXCLETPHFPH-GPOMZPHUSA-N
MW823.34 g/mol
LogP7.75
Rot. Bonds22

About (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 158481338) has the molecular formula C45H47ClN4O9 and a molecular weight of 823.34 g/mol. Its IUPAC name is (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
PubChem CID158481338
Molecular FormulaC45H47ClN4O9
Molecular Weight823.34 g/mol
Exact Mass822.30
IUPAC Name(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
SMILES[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cn5)c4C)c3C)c(Cl)cc2CCC[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C45H47ClN4O9/c1-28-32(27-59-43-21-42(58-26-30-17-33(47-3)23-49-22-30)31(18-40(43)46)7-4-9-34(51)19-44(53)54)8-5-10-37(28)38-11-6-12-39(29(38)2)41-14-13-36(25-50-41)57-16-15-48-24-35(52)20-45(55)56/h5-6,8,10-14,17-18,21-23,25,34-35,48,51-52H,4,7,9,15-16,19-20,24,26-27H2,1-2H3,(H,53,54)(H,55,56)/t34-,35+/m1/s1
InChIKeyRNMHXCLETPHFPH-GPOMZPHUSA-N
XLogP7.75
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.34
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158396202
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 142459976
(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
CID 160982863
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361897
methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate
CID 152896938
(3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361011
4-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxybutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 167160212
(3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158660787
(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
CID 167586196
(3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 161143286
(3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 159525535
(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
CID 148792095

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?
The IUPAC name of (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (CID 158481338) is (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.
What is the SMILES notation for (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?
The canonical SMILES for (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cn5)c4C)c3C)c(Cl)cc2CCC[C@@H](O)CC(=O)O)c1.
What is the InChIKey of (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?
The InChIKey is RNMHXCLETPHFPH-GPOMZPHUSA-N. The full InChI is InChI=1S/C45H47ClN4O9/c1-28-32(27-59-43-21-42(58-26-30-17-33(47-3)23-49-22-30)31(18-40(43)46)7-4-9-34(51)19-44(53)54)8-5-10-37(28)38-11-6-12-39(29(38)2)41-14-13-36(25-50-41)57-16-15-48-24-35(52)20-45(55)56/h5-6,8,10-14,17-18,21-23,25,34-35,48,51-52H,4,7,9,15-16,19-20,24,26-27H2,1-2H3,(H,53,54)(H,55,56)/t34-,35+/m1/s1.
What are the key properties of (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?
(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 823.34 g/mol, XLogP of 7.75, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158481338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).