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

C42H50ClN3O11S — CID 129020601

IUPAC1-[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
SMILESCc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(CO)(C(=O)O)C2)c1C
InChIInChI=1S/C42H50ClN3O11S/c1-27-30(8-5-9-33(27)34-10-6-11-36(28(34)2)55-15-7-13-46-14-12-42(24-46,26-48)40(51)52)23-57-38-18-37(56-22-29-16-32(21-44-19-29)58(4,53)54)31(17-35(38)43)20-45-41(3,25-47)39(49)50/h5-6,8-11,16-19,21,45,47-48H,7,12-15,20,22-26H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyONKHOEBFUWWNAQ-UHFFFAOYSA-N
MW840.39 g/mol
LogP5.04
Rot. Bonds20

About 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

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 (PubChem CID 129020601) has the molecular formula C42H50ClN3O11S and a molecular weight of 840.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID129020601
Molecular FormulaC42H50ClN3O11S
Molecular Weight840.39 g/mol
Exact Mass839.29
IUPAC Name1-[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
SMILESCc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(CO)(C(=O)O)C2)c1C
InChIInChI=1S/C42H50ClN3O11S/c1-27-30(8-5-9-33(27)34-10-6-11-36(28(34)2)55-15-7-13-46-14-12-42(24-46,26-48)40(51)52)23-57-38-18-37(56-22-29-16-32(21-44-19-29)58(4,53)54)31(17-35(38)43)20-45-41(3,25-47)39(49)50/h5-6,8-11,16-19,21,45,47-48H,7,12-15,20,22-26H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyONKHOEBFUWWNAQ-UHFFFAOYSA-N
XLogP5.04
TPSA205.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.39
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129037033
(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 158289480
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)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 129049344
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020172
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129037118
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020412
(2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid
CID 129049499
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3,5-dioxopiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159777336
2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
CID 129020075
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129019997
(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(CO)(C(=O)O)C2)c1C.
What is the InChIKey of 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?
The InChIKey is ONKHOEBFUWWNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClN3O11S/c1-27-30(8-5-9-33(27)34-10-6-11-36(28(34)2)55-15-7-13-46-14-12-42(24-46,26-48)40(51)52)23-57-38-18-37(56-22-29-16-32(21-44-19-29)58(4,53)54)31(17-35(38)43)20-45-41(3,25-47)39(49)50/h5-6,8-11,16-19,21,45,47-48H,7,12-15,20,22-26H2,1-4H3,(H,49,50)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 840.39 g/mol, XLogP of 5.04, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129020601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).