(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

C27H31N5O9S — CID 86751994

IUPAC(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H](C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N5O9S/c1-17-13-29(26(34)40-15-19-3-7-21(8-4-19)31(36)37)18(2)12-28(17)25(33)24-11-23(42)14-30(24)27(35)41-16-20-5-9-22(10-6-20)32(38)39/h3-10,17-18,23-24,42H,11-16H2,1-2H3/t17-,18+,23-,24-/m0/s1
InChIKeyUPIJNURNLUTQCG-VBVDBJQASA-N
MW601.64 g/mol
LogP3.77
Rot. Bonds7

About (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 86751994) has the molecular formula C27H31N5O9S and a molecular weight of 601.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID86751994
Molecular FormulaC27H31N5O9S
Molecular Weight601.64 g/mol
Exact Mass601.18
IUPAC Name(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H](C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N5O9S/c1-17-13-29(26(34)40-15-19-3-7-21(8-4-19)31(36)37)18(2)12-28(17)25(33)24-11-23(42)14-30(24)27(35)41-16-20-5-9-22(10-6-20)32(38)39/h3-10,17-18,23-24,42H,11-16H2,1-2H3/t17-,18+,23-,24-/m0/s1
InChIKeyUPIJNURNLUTQCG-VBVDBJQASA-N
XLogP3.77
TPSA165.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 54427220
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 161170594
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369152

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 86751994) is (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H](C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is UPIJNURNLUTQCG-VBVDBJQASA-N. The full InChI is InChI=1S/C27H31N5O9S/c1-17-13-29(26(34)40-15-19-3-7-21(8-4-19)31(36)37)18(2)12-28(17)25(33)24-11-23(42)14-30(24)27(35)41-16-20-5-9-22(10-6-20)32(38)39/h3-10,17-18,23-24,42H,11-16H2,1-2H3/t17-,18+,23-,24-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 601.64 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 86751994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).