(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C25H28N4O7S — CID 19386794

IUPAC(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOc1cnc(C(=O)NCC2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OCC=C
InChIInChI=1S/C25H28N4O7S/c1-3-9-34-22-12-21(26-14-23(22)35-10-4-2)24(30)27-13-19-11-20(37)15-28(19)25(31)36-16-17-5-7-18(8-6-17)29(32)33/h3-8,12,14,19-20,37H,1-2,9-11,13,15-16H2,(H,27,30)
InChIKeyNVTXRAWHFJCEPS-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.56
Rot. Bonds12

About (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 19386794) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID19386794
Molecular FormulaC25H28N4O7S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC Name(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOc1cnc(C(=O)NCC2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OCC=C
InChIInChI=1S/C25H28N4O7S/c1-3-9-34-22-12-21(26-14-23(22)35-10-4-2)24(30)27-13-19-11-20(37)15-28(19)25(31)36-16-17-5-7-18(8-6-17)29(32)33/h3-8,12,14,19-20,37H,1-2,9-11,13,15-16H2,(H,27,30)
InChIKeyNVTXRAWHFJCEPS-UHFFFAOYSA-N
XLogP3.56
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(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-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10789972
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139695084
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
CID 19884145
(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
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 19386794) is (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOc1cnc(C(=O)NCC2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OCC=C.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is NVTXRAWHFJCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-3-9-34-22-12-21(26-14-23(22)35-10-4-2)24(30)27-13-19-11-20(37)15-28(19)25(31)36-16-17-5-7-18(8-6-17)29(32)33/h3-8,12,14,19-20,37H,1-2,9-11,13,15-16H2,(H,27,30).
What are the key properties of (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).