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

C20H32N4O11S — CID 58787756

IUPAC4-nitrooxybutyl (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)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H32N4O11S/c1-15(14-36-18(26)13-21-17(25)8-2-3-11-34-23(29)30)19(27)22-9-6-7-16(22)20(28)33-10-4-5-12-35-24(31)32/h15-16H,2-14H2,1H3,(H,21,25)/t15-,16+/m1/s1
InChIKeySHFAGSSHSUHBHD-CVEARBPZSA-N
MW536.56 g/mol
LogP0.90
Rot. Bonds18

About 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate

4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58787756) has the molecular formula C20H32N4O11S and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58787756
Molecular FormulaC20H32N4O11S
Molecular Weight536.56 g/mol
Exact Mass536.18
IUPAC Name4-nitrooxybutyl (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)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H32N4O11S/c1-15(14-36-18(26)13-21-17(25)8-2-3-11-34-23(29)30)19(27)22-9-6-7-16(22)20(28)33-10-4-5-12-35-24(31)32/h15-16H,2-14H2,1H3,(H,21,25)/t15-,16+/m1/s1
InChIKeySHFAGSSHSUHBHD-CVEARBPZSA-N
XLogP0.90
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 50.90
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787703
1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099367
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
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
methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 10180899
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
ethane;methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 143199720
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 58787756) is 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 4-nitrooxybutyl (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)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is SHFAGSSHSUHBHD-CVEARBPZSA-N. The full InChI is InChI=1S/C20H32N4O11S/c1-15(14-36-18(26)13-21-17(25)8-2-3-11-34-23(29)30)19(27)22-9-6-7-16(22)20(28)33-10-4-5-12-35-24(31)32/h15-16H,2-14H2,1H3,(H,21,25)/t15-,16+/m1/s1.
What are the key properties of 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate?
4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 0.90, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58787756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).