methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C29H31N5O5 — CID 45207428

IUPACmethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C29H31N5O5/c1-37-19-24-14-13-23(39-24)17-33-16-22(34-18-25(31-32-34)29(36)38-2)15-26(33)28(35)30-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,18,22,26-27H,15-17,19H2,1-2H3,(H,30,35)/t22-,26+/m1/s1
InChIKeyCYQVSISHQAUNFC-GJZUVCINSA-N
MW529.60 g/mol
LogP3.53
Rot. Bonds10

About methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45207428) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45207428
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C29H31N5O5/c1-37-19-24-14-13-23(39-24)17-33-16-22(34-18-25(31-32-34)29(36)38-2)15-26(33)28(35)30-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,18,22,26-27H,15-17,19H2,1-2H3,(H,30,35)/t22-,26+/m1/s1
InChIKeyCYQVSISHQAUNFC-GJZUVCINSA-N
XLogP3.53
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42164186
methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940155
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45207428) is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)o1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is CYQVSISHQAUNFC-GJZUVCINSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-37-19-24-14-13-23(39-24)17-33-16-22(34-18-25(31-32-34)29(36)38-2)15-26(33)28(35)30-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,18,22,26-27H,15-17,19H2,1-2H3,(H,30,35)/t22-,26+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45207428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).