[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate

C39H49N7O12 — CID 143266838

IUPAC[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)n2)cc1)C(C)C(C)C.O=COCCCCO[N+](=O)[O-]
InChIInChI=1S/C34H40N6O7.C5H9NO5/c1-5-6-11-32(41)38(25(4)24(2)3)20-26-16-18-29(19-17-26)30-9-7-8-10-31(30)33-35-37-39(36-33)23-46-34(42)45-21-27-12-14-28(15-13-27)22-47-40(43)44;7-5-10-3-1-2-4-11-6(8)9/h7-10,12-19,24-25H,5-6,11,20-23H2,1-4H3;5H,1-4H2
InChIKeySSRNDAQXQFTVBG-UHFFFAOYSA-N
MW807.86 g/mol
LogP6.74
Rot. Bonds23

About [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate

[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate (PubChem CID 143266838) has the molecular formula C39H49N7O12 and a molecular weight of 807.86 g/mol. Its IUPAC name is [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate.

Molecular Properties

Compound Name[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
PubChem CID143266838
Molecular FormulaC39H49N7O12
Molecular Weight807.86 g/mol
Exact Mass807.34
IUPAC Name[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)n2)cc1)C(C)C(C)C.O=COCCCCO[N+](=O)[O-]
InChIInChI=1S/C34H40N6O7.C5H9NO5/c1-5-6-11-32(41)38(25(4)24(2)3)20-26-16-18-29(19-17-26)30-9-7-8-10-31(30)33-35-37-39(36-33)23-46-34(42)45-21-27-12-14-28(15-13-27)22-47-40(43)44;7-5-10-3-1-2-4-11-6(8)9/h7-10,12-19,24-25H,5-6,11,20-23H2,1-4H3;5H,1-4H2
InChIKeySSRNDAQXQFTVBG-UHFFFAOYSA-N
XLogP6.74
TPSA230.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.86
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 11606908
(2S)-2-[[4-[2-[2-[5-(dihydroxyamino)oxypentoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324417
[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate
CID 158385840
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
(2S)-2-[[4-[2-[2-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324842
1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
CID 143266817
5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 143266906
4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 143266698
(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 169444524
(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324848
[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate
CID 70324653
(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 70324665

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate?
The IUPAC name of [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate (CID 143266838) is [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate.
What is the SMILES notation for [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate?
The canonical SMILES for [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)n2)cc1)C(C)C(C)C.O=COCCCCO[N+](=O)[O-].
What is the InChIKey of [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate?
The InChIKey is SSRNDAQXQFTVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7.C5H9NO5/c1-5-6-11-32(41)38(25(4)24(2)3)20-26-16-18-29(19-17-26)30-9-7-8-10-31(30)33-35-37-39(36-33)23-46-34(42)45-21-27-12-14-28(15-13-27)22-47-40(43)44;7-5-10-3-1-2-4-11-6(8)9/h7-10,12-19,24-25H,5-6,11,20-23H2,1-4H3;5H,1-4H2.
What are the key properties of [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate?
[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate has a molecular weight of 807.86 g/mol, XLogP of 6.74, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate is sourced from PubChem (CID 143266838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).