4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

C33H47N7O11 — CID 143266698

IUPAC4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCCCCO[N+](=O)[O-])cc1)C(C(=O)OCCCCO[N+](=O)[O-])C(C)C
InChIInChI=1S/C33H47N7O11/c1-4-5-14-29(41)37(30(24(2)3)32(42)48-19-8-10-21-50-39(44)45)23-25-15-17-26(18-16-25)27-12-6-7-13-28(27)31(34)36-38(35)33(43)49-20-9-11-22-51-40(46)47/h6-7,12-13,15-18,24,30H,4-5,8-11,14,19-23,35H2,1-3H3,(H2,34,36)
InChIKeyBUBHOIZPLKMACE-UHFFFAOYSA-N
MW717.78 g/mol
LogP4.35
Rot. Bonds23

About 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 143266698) has the molecular formula C33H47N7O11 and a molecular weight of 717.78 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID143266698
Molecular FormulaC33H47N7O11
Molecular Weight717.78 g/mol
Exact Mass717.33
IUPAC Name4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCCCCO[N+](=O)[O-])cc1)C(C(=O)OCCCCO[N+](=O)[O-])C(C)C
InChIInChI=1S/C33H47N7O11/c1-4-5-14-29(41)37(30(24(2)3)32(42)48-19-8-10-21-50-39(44)45)23-25-15-17-26(18-16-25)27-12-6-7-13-28(27)31(34)36-38(35)33(43)49-20-9-11-22-51-40(46)47/h6-7,12-13,15-18,24,30H,4-5,8-11,14,19-23,35H2,1-3H3,(H2,34,36)
InChIKeyBUBHOIZPLKMACE-UHFFFAOYSA-N
XLogP4.35
TPSA245.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
CID 143266817
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 11606908
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143266487
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-1-amino-3-oxopropan-2-yl]pentanamide
CID 126671892
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide
CID 145267743
[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
CID 143266571
N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide
CID 142618890

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 143266698) is 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCCCCO[N+](=O)[O-])cc1)C(C(=O)OCCCCO[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is BUBHOIZPLKMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O11/c1-4-5-14-29(41)37(30(24(2)3)32(42)48-19-8-10-21-50-39(44)45)23-25-15-17-26(18-16-25)27-12-6-7-13-28(27)31(34)36-38(35)33(43)49-20-9-11-22-51-40(46)47/h6-7,12-13,15-18,24,30H,4-5,8-11,14,19-23,35H2,1-3H3,(H2,34,36).
What are the key properties of 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 717.78 g/mol, XLogP of 4.35, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 143266698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).