pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate

C36H46N2O6 — CID 90223936

IUPACpentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCCC1C(=O)NCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C36H46N2O6/c1-4-5-10-26-43-35(40)38-25-12-15-33(38)34(39)37-24-9-11-27-44-36(28-13-7-6-8-14-28,29-16-20-31(41-2)21-17-29)30-18-22-32(42-3)23-19-30/h6-8,13-14,16-23,33H,4-5,9-12,15,24-27H2,1-3H3,(H,37,39)
InChIKeyUSLRWHDHCNRXSD-UHFFFAOYSA-N
MW602.77 g/mol
LogP6.70
Rot. Bonds16

About pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate

pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90223936) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID90223936
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Namepentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCCC1C(=O)NCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C36H46N2O6/c1-4-5-10-26-43-35(40)38-25-12-15-33(38)34(39)37-24-9-11-27-44-36(28-13-7-6-8-14-28,29-16-20-31(41-2)21-17-29)30-18-22-32(42-3)23-19-30/h6-8,13-14,16-23,33H,4-5,9-12,15,24-27H2,1-3H3,(H,37,39)
InChIKeyUSLRWHDHCNRXSD-UHFFFAOYSA-N
XLogP6.70
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
CID 167387131
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate (CID 90223936) is pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate is CCCCCOC(=O)N1CCCC1C(=O)NCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is USLRWHDHCNRXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-4-5-10-26-43-35(40)38-25-12-15-33(38)34(39)37-24-9-11-27-44-36(28-13-7-6-8-14-28,29-16-20-31(41-2)21-17-29)30-18-22-32(42-3)23-19-30/h6-8,13-14,16-23,33H,4-5,9-12,15,24-27H2,1-3H3,(H,37,39).
What are the key properties of pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate?
pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 602.77 g/mol, XLogP of 6.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90223936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).