[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate

C23H30N4O11S — CID 58787741

IUPAC[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CSC(=O)CNC(=O)CCCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C23H30N4O11S/c1-16(15-39-21(29)13-24-20(28)9-2-3-11-36-26(32)33)22(30)25-10-5-8-19(25)23(31)38-18-7-4-6-17(12-18)14-37-27(34)35/h4,6-7,12,16,19H,2-3,5,8-11,13-15H2,1H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyZMBYYTLPWRYBOQ-APWZRJJASA-N
MW570.58 g/mol
LogP1.68
Rot. Bonds16

About [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate

[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58787741) has the molecular formula C23H30N4O11S and a molecular weight of 570.58 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58787741
Molecular FormulaC23H30N4O11S
Molecular Weight570.58 g/mol
Exact Mass570.16
IUPAC Name[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CSC(=O)CNC(=O)CCCCO[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C23H30N4O11S/c1-16(15-39-21(29)13-24-20(28)9-2-3-11-36-26(32)33)22(30)25-10-5-8-19(25)23(31)38-18-7-4-6-17(12-18)14-37-27(34)35/h4,6-7,12,16,19H,2-3,5,8-11,13-15H2,1H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyZMBYYTLPWRYBOQ-APWZRJJASA-N
XLogP1.68
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 51.68
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'}

Analyze [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787703
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-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
[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
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
(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
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 58787741) is [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate is C[C@H](CSC(=O)CNC(=O)CCCCO[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-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZMBYYTLPWRYBOQ-APWZRJJASA-N. The full InChI is InChI=1S/C23H30N4O11S/c1-16(15-39-21(29)13-24-20(28)9-2-3-11-36-26(32)33)22(30)25-10-5-8-19(25)23(31)38-18-7-4-6-17(12-18)14-37-27(34)35/h4,6-7,12,16,19H,2-3,5,8-11,13-15H2,1H3,(H,24,28)/t16-,19+/m1/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 570.58 g/mol, XLogP of 1.68, 16 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-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58787741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).