6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid

C121H158N4O20 — CID 157434080

IUPAC6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid
SMILESCC(=O)CCCCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H53NO6.C40H51NO7.C33H42N2O4.C7H12O3/c1-31-28-36(42(29-31)40(45)19-11-6-5-10-17-37(44)18-13-12-14-32(2)43)30-48-41(33-15-8-7-9-16-33,34-20-24-38(46-3)25-21-34)35-22-26-39(47-4)27-23-35;1-30-27-34(41(28-30)38(43)17-10-5-4-9-15-35(42)16-11-12-18-39(44)45)29-48-40(31-13-7-6-8-14-31,32-19-23-36(46-2)24-20-32)33-21-25-37(47-3)26-22-33;1-25-22-29(35(23-25)32(36)12-8-5-9-21-34)24-39-33(26-10-6-4-7-11-26,27-13-17-30(37-2)18-14-27)28-15-19-31(38-3)20-16-28;1-6(8)4-2-3-5-7(9)10/h7-9,15-16,20-27,31,36H,5-6,10-14,17-19,28-30H2,1-4H3;6-8,13-14,19-26,30,34H,4-5,9-12,15-18,27-29H2,1-3H3,(H,44,45);4,6-7,10-11,13-20,25,29H,5,8-9,12,21-24,34H2,1-3H3;2-5H2,1H3,(H,9,10)/t31-,36+;30-,34+;25-,29+;/m111./s1
InChIKeyBQWQJRHQDZSHCJ-HABMMSGCSA-N
MW1988.60 g/mol
LogP23.10
Rot. Bonds58

About 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid (PubChem CID 157434080) has the molecular formula C121H158N4O20 and a molecular weight of 1988.60 g/mol. Its IUPAC name is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid.

Molecular Properties

Compound Name6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid
PubChem CID157434080
Molecular FormulaC121H158N4O20
Molecular Weight1988.60 g/mol
Exact Mass1987.15
IUPAC Name6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid
SMILESCC(=O)CCCCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H53NO6.C40H51NO7.C33H42N2O4.C7H12O3/c1-31-28-36(42(29-31)40(45)19-11-6-5-10-17-37(44)18-13-12-14-32(2)43)30-48-41(33-15-8-7-9-16-33,34-20-24-38(46-3)25-21-34)35-22-26-39(47-4)27-23-35;1-30-27-34(41(28-30)38(43)17-10-5-4-9-15-35(42)16-11-12-18-39(44)45)29-48-40(31-13-7-6-8-14-31,32-19-23-36(46-2)24-20-32)33-21-25-37(47-3)26-22-33;1-25-22-29(35(23-25)32(36)12-8-5-9-21-34)24-39-33(26-10-6-4-7-11-26,27-13-17-30(37-2)18-14-27)28-15-19-31(38-3)20-16-28;1-6(8)4-2-3-5-7(9)10/h7-9,15-16,20-27,31,36H,5-6,10-14,17-19,28-30H2,1-4H3;6-8,13-14,19-26,30,34H,4-5,9-12,15-18,27-29H2,1-3H3,(H,44,45);4,6-7,10-11,13-20,25,29H,5,8-9,12,21-24,34H2,1-3H3;2-5H2,1H3,(H,9,10)/t31-,36+;30-,34+;25-,29+;/m111./s1
InChIKeyBQWQJRHQDZSHCJ-HABMMSGCSA-N
XLogP23.10
TPSA312.90 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds58
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001988.60
LogP ≤ 523.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid with MolForge

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Related Compounds

(2s,4r)-1-(6-Aminohexanoyl)-4-hydroxy-2-(4,4'-dimethoxytrityloxymethyl)pyrrolidine
CID 59595009
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide;tert-butyl N-butyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(3-oxobutyl)amino]propyl]amino]butyl]carbamate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;oxolane-2,5-dione
CID 123333548
4-Benzyl-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one;4-benzyl-3-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]-1,3-oxazolidin-2-one
CID 159570051
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 159617946
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione
CID 159838755
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(9,9,9-trifluoro-8-oxononanoyl)pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(9,9,9-trifluoro-8-oxononanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;methanamine;methane;oxolane-2,5-dione
CID 167600632
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 168382053
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]hexanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 57834690
N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 57874566
4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid
CID 57874577
methyl 12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoate
CID 57874578
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-(methylamino)hexan-1-one
CID 57874604

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid?
The IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid (CID 157434080) is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid.
What is the SMILES notation for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid?
The canonical SMILES for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid is CC(=O)CCCCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCCC(=O)CCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](C)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid?
The InChIKey is BQWQJRHQDZSHCJ-HABMMSGCSA-N. The full InChI is InChI=1S/C41H53NO6.C40H51NO7.C33H42N2O4.C7H12O3/c1-31-28-36(42(29-31)40(45)19-11-6-5-10-17-37(44)18-13-12-14-32(2)43)30-48-41(33-15-8-7-9-16-33,34-20-24-38(46-3)25-21-34)35-22-26-39(47-4)27-23-35;1-30-27-34(41(28-30)38(43)17-10-5-4-9-15-35(42)16-11-12-18-39(44)45)29-48-40(31-13-7-6-8-14-31,32-19-23-36(46-2)24-20-32)33-21-25-37(47-3)26-22-33;1-25-22-29(35(23-25)32(36)12-8-5-9-21-34)24-39-33(26-10-6-4-7-11-26,27-13-17-30(37-2)18-14-27)28-15-19-31(38-3)20-16-28;1-6(8)4-2-3-5-7(9)10/h7-9,15-16,20-27,31,36H,5-6,10-14,17-19,28-30H2,1-4H3;6-8,13-14,19-26,30,34H,4-5,9-12,15-18,27-29H2,1-3H3,(H,44,45);4,6-7,10-11,13-20,25,29H,5,8-9,12,21-24,34H2,1-3H3;2-5H2,1H3,(H,9,10)/t31-,36+;30-,34+;25-,29+;/m111./s1.
What are the key properties of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid?
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid has a molecular weight of 1988.60 g/mol, XLogP of 23.10, 58 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid is sourced from PubChem (CID 157434080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).