1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid

C41H47ClN4O10 — CID 129020118

IUPAC1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C
InChIInChI=1S/C41H47ClN4O10/c1-25-28(6-3-7-31(25)32-8-4-9-35(26(32)2)54-15-5-12-46-13-10-41(53,11-14-46)40(51)52)24-56-37-18-36(55-23-27-16-30(38(43)48)20-44-19-27)29(17-33(37)42)21-45-34(22-47)39(49)50/h3-4,6-9,16-20,34,45,47,53H,5,10-15,21-24H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)/t34-/m1/s1
InChIKeyFBVAHINFTQKWMS-UUWRZZSWSA-N
MW791.30 g/mol
LogP4.49
Rot. Bonds19

About 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 129020118) has the molecular formula C41H47ClN4O10 and a molecular weight of 791.30 g/mol. Its IUPAC name is 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID129020118
Molecular FormulaC41H47ClN4O10
Molecular Weight791.30 g/mol
Exact Mass790.30
IUPAC Name1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C
InChIInChI=1S/C41H47ClN4O10/c1-25-28(6-3-7-31(25)32-8-4-9-35(26(32)2)54-15-5-12-46-13-10-41(53,11-14-46)40(51)52)24-56-37-18-36(55-23-27-16-30(38(43)48)20-44-19-27)29(17-33(37)42)21-45-34(22-47)39(49)50/h3-4,6-9,16-20,34,45,47,53H,5,10-15,21-24H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)/t34-/m1/s1
InChIKeyFBVAHINFTQKWMS-UUWRZZSWSA-N
XLogP4.49
TPSA214.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.30
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129049448
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxypropanoic acid
CID 145296411
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 139501777
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid
CID 145296237
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal
CID 139501737
1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 175572247
1-[3-[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 129020601
1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 129049344
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 174188564

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (CID 129020118) is 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C.
What is the InChIKey of 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is FBVAHINFTQKWMS-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H47ClN4O10/c1-25-28(6-3-7-31(25)32-8-4-9-35(26(32)2)54-15-5-12-46-13-10-41(53,11-14-46)40(51)52)24-56-37-18-36(55-23-27-16-30(38(43)48)20-44-19-27)29(17-33(37)42)21-45-34(22-47)39(49)50/h3-4,6-9,16-20,34,45,47,53H,5,10-15,21-24H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)/t34-/m1/s1.
What are the key properties of 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 791.30 g/mol, XLogP of 4.49, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129020118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).