(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

C26H32N4O6S — CID 10626012

IUPAC(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3)N(C)C2)cc1
InChIInChI=1S/C26H32N4O6S/c1-27-16-23(37-18-20-5-9-22(35-2)10-6-20)15-24(27)25(31)28-11-13-29(14-12-28)26(32)36-17-19-3-7-21(8-4-19)30(33)34/h3-10,23-24H,11-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyGVRASEYAXMUHOS-ZEQRLZLVSA-N
MW528.63 g/mol
LogP3.39
Rot. Bonds8

About (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 10626012) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID10626012
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3)N(C)C2)cc1
InChIInChI=1S/C26H32N4O6S/c1-27-16-23(37-18-20-5-9-22(35-2)10-6-20)15-24(27)25(31)28-11-13-29(14-12-28)26(32)36-17-19-3-7-21(8-4-19)30(33)34/h3-10,23-24H,11-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyGVRASEYAXMUHOS-ZEQRLZLVSA-N
XLogP3.39
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
(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-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
CID 67612521
(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 (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 67585081
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005
(2S,4S)-4-[(2-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70275960
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 10626012) is (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3)N(C)C2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is GVRASEYAXMUHOS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-27-16-23(37-18-20-5-9-22(35-2)10-6-20)15-24(27)25(31)28-11-13-29(14-12-28)26(32)36-17-19-3-7-21(8-4-19)30(33)34/h3-10,23-24H,11-18H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10626012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).