dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate

C29H28ClN5O7 — CID 45181630

IUPACdimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c1C(=O)OC
InChIInChI=1S/C29H28ClN5O7/c1-39-28(37)25-26(29(38)40-2)35(33-32-25)20-14-24(27(36)31-15-23-7-4-12-41-23)34(17-20)16-18-5-3-6-22(13-18)42-21-10-8-19(30)9-11-21/h3-13,20,24H,14-17H2,1-2H3,(H,31,36)/t20-,24-/m0/s1
InChIKeyYJKOXQTUGGPWEH-RDPSFJRHSA-N
MW594.02 g/mol
LogP4.02
Rot. Bonds10

About dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate

dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate (PubChem CID 45181630) has the molecular formula C29H28ClN5O7 and a molecular weight of 594.02 g/mol. Its IUPAC name is dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate
PubChem CID45181630
Molecular FormulaC29H28ClN5O7
Molecular Weight594.02 g/mol
Exact Mass593.17
IUPAC Namedimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c1C(=O)OC
InChIInChI=1S/C29H28ClN5O7/c1-39-28(37)25-26(29(38)40-2)35(33-32-25)20-14-24(27(36)31-15-23-7-4-12-41-23)34(17-20)16-18-5-3-6-22(13-18)42-21-10-8-19(30)9-11-21/h3-13,20,24H,14-17H2,1-2H3,(H,31,36)/t20-,24-/m0/s1
InChIKeyYJKOXQTUGGPWEH-RDPSFJRHSA-N
XLogP4.02
TPSA138.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155877207
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
1-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 25249201
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124796632
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4235962

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate (CID 45181630) is dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate is COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
The InChIKey is YJKOXQTUGGPWEH-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H28ClN5O7/c1-39-28(37)25-26(29(38)40-2)35(33-32-25)20-14-24(27(36)31-15-23-7-4-12-41-23)34(17-20)16-18-5-3-6-22(13-18)42-21-10-8-19(30)9-11-21/h3-13,20,24H,14-17H2,1-2H3,(H,31,36)/t20-,24-/m0/s1.
What are the key properties of dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate?
dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate has a molecular weight of 594.02 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 45181630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).