(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C26H32N4O7S — CID 57158023

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCNC(CO)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C26H32N4O7S/c1-36-22-8-4-19(5-9-22)17-38-23-12-24(25(32)28-11-10-27-20(13-28)15-31)29(14-23)26(33)37-16-18-2-6-21(7-3-18)30(34)35/h2-9,20,23-24,27,31H,10-17H2,1H3/t20?,23-,24-/m0/s1
InChIKeyIZIVUUNPMANSBA-BMTNDILFSA-N
MW544.63 g/mol
LogP2.41
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 57158023) has the molecular formula C26H32N4O7S and a molecular weight of 544.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID57158023
Molecular FormulaC26H32N4O7S
Molecular Weight544.63 g/mol
Exact Mass544.20
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCNC(CO)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C26H32N4O7S/c1-36-22-8-4-19(5-9-22)17-38-23-12-24(25(32)28-11-10-27-20(13-28)15-31)29(14-23)26(33)37-16-18-2-6-21(7-3-18)30(34)35/h2-9,20,23-24,27,31H,10-17H2,1H3/t20?,23-,24-/m0/s1
InChIKeyIZIVUUNPMANSBA-BMTNDILFSA-N
XLogP2.41
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
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)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
(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
(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,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-4-(2-carbamoyloxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67585301
(2S,4S)-4-[(2-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70275960
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 57158023) is (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCNC(CO)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is IZIVUUNPMANSBA-BMTNDILFSA-N. The full InChI is InChI=1S/C26H32N4O7S/c1-36-22-8-4-19(5-9-22)17-38-23-12-24(25(32)28-11-10-27-20(13-28)15-31)29(14-23)26(33)37-16-18-2-6-21(7-3-18)30(34)35/h2-9,20,23-24,27,31H,10-17H2,1H3/t20?,23-,24-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57158023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).