[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate

C22H28N4O11S — CID 58787703

IUPAC[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CSC(=O)CNC(=O)CCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O11S/c1-15(14-38-20(28)12-23-19(27)8-4-10-35-25(31)32)21(29)24-9-3-7-18(24)22(30)37-17-6-2-5-16(11-17)13-36-26(33)34/h2,5-6,11,15,18H,3-4,7-10,12-14H2,1H3,(H,23,27)/t15-,18+/m1/s1
InChIKeyKKBRGRUMXXIXJC-QAPCUYQASA-N
MW556.55 g/mol
LogP1.29
Rot. Bonds15

About [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate

[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58787703) has the molecular formula C22H28N4O11S and a molecular weight of 556.55 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58787703
Molecular FormulaC22H28N4O11S
Molecular Weight556.55 g/mol
Exact Mass556.15
IUPAC Name[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CSC(=O)CNC(=O)CCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O11S/c1-15(14-38-20(28)12-23-19(27)8-4-10-35-25(31)32)21(29)24-9-3-7-18(24)22(30)37-17-6-2-5-16(11-17)13-36-26(33)34/h2,5-6,11,15,18H,3-4,7-10,12-14H2,1H3,(H,23,27)/t15-,18+/m1/s1
InChIKeyKKBRGRUMXXIXJC-QAPCUYQASA-N
XLogP1.29
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787756
(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 58787707
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 10180899

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 58787703) is [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate is C[C@H](CSC(=O)CNC(=O)CCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KKBRGRUMXXIXJC-QAPCUYQASA-N. The full InChI is InChI=1S/C22H28N4O11S/c1-15(14-38-20(28)12-23-19(27)8-4-10-35-25(31)32)21(29)24-9-3-7-18(24)22(30)37-17-6-2-5-16(11-17)13-36-26(33)34/h2,5-6,11,15,18H,3-4,7-10,12-14H2,1H3,(H,23,27)/t15-,18+/m1/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 1.29, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58787703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).