(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C29H33N5O6S — CID 67585081

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCCCC3n3ccnc3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C29H33N5O6S/c1-39-24-11-7-22(8-12-24)19-41-25-16-26(28(35)32-14-3-2-4-27(32)31-15-13-30-20-31)33(17-25)29(36)40-18-21-5-9-23(10-6-21)34(37)38/h5-13,15,20,25-27H,2-4,14,16-19H2,1H3/t25-,26-,27?/m0/s1
InChIKeyRDXHDTJCFOPNJD-TXIPYEPDSA-N
MW579.68 g/mol
LogP5.02
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 67585081) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID67585081
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCCCC3n3ccnc3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C29H33N5O6S/c1-39-24-11-7-22(8-12-24)19-41-25-16-26(28(35)32-14-3-2-4-27(32)31-15-13-30-20-31)33(17-25)29(36)40-18-21-5-9-23(10-6-21)34(37)38/h5-13,15,20,25-27H,2-4,14,16-19H2,1H3/t25-,26-,27?/m0/s1
InChIKeyRDXHDTJCFOPNJD-TXIPYEPDSA-N
XLogP5.02
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57158023
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[ethanimidoyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57043755
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
(4-nitrophenyl)methyl (2S,4S)-4-imidazol-1-yl-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67630161
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
(2S,4S)-4-[(2-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70275960
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 67585081) is (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCCCC3n3ccnc3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is RDXHDTJCFOPNJD-TXIPYEPDSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-39-24-11-7-22(8-12-24)19-41-25-16-26(28(35)32-14-3-2-4-27(32)31-15-13-30-20-31)33(17-25)29(36)40-18-21-5-9-23(10-6-21)34(37)38/h5-13,15,20,25-27H,2-4,14,16-19H2,1H3/t25-,26-,27?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67585081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).