(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C19H31N6O6+ — CID 135984158

IUPAC(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N@+](C)(Cc1ccc(O)cc1)C(CCCNC(N)=N[N+](=O)[O-])C(N)=O
InChIInChI=1S/C19H30N6O6/c1-19(2,3)31-18(28)25(4,12-13-7-9-14(26)10-8-13)15(16(20)27)6-5-11-22-17(21)23-24(29)30/h7-10,15H,5-6,11-12H2,1-4H3,(H5-,20,21,22,23,26,27)/p+1/t15?,25-/m1/s1
InChIKeyIUINPFYDPLRGAZ-FFMAFDDDSA-O
MW439.49 g/mol
LogP1.00
Rot. Bonds9

About (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 135984158) has the molecular formula C19H31N6O6+ and a molecular weight of 439.49 g/mol. Its IUPAC name is (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID135984158
Molecular FormulaC19H31N6O6+
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N@+](C)(Cc1ccc(O)cc1)C(CCCNC(N)=N[N+](=O)[O-])C(N)=O
InChIInChI=1S/C19H30N6O6/c1-19(2,3)31-18(28)25(4,12-13-7-9-14(26)10-8-13)15(16(20)27)6-5-11-22-17(21)23-24(29)30/h7-10,15H,5-6,11-12H2,1-4H3,(H5-,20,21,22,23,26,27)/p+1/t15?,25-/m1/s1
InChIKeyIUINPFYDPLRGAZ-FFMAFDDDSA-O
XLogP1.00
TPSA183.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
CID 135494338
tert-butyl N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]carbamate
CID 173193455
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine
CID 173152645
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
1-butyl-2-nitroguanidine
CID 135996675
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996674
(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanamide;(2S)-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[4-(trifluoromethoxy)phenyl]methylamino]pentanamide
CID 172952052
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
tert-butyl N-[3-[[2-(4-hydroxyphenyl)acetyl]amino]propoxy]carbamate
CID 122624166
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411

Frequently Asked Questions

What is the IUPAC name of (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 135984158) is (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is CC(C)(C)OC(=O)[N@+](C)(Cc1ccc(O)cc1)C(CCCNC(N)=N[N+](=O)[O-])C(N)=O.
What is the InChIKey of (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is IUINPFYDPLRGAZ-FFMAFDDDSA-O. The full InChI is InChI=1S/C19H30N6O6/c1-19(2,3)31-18(28)25(4,12-13-7-9-14(26)10-8-13)15(16(20)27)6-5-11-22-17(21)23-24(29)30/h7-10,15H,5-6,11-12H2,1-4H3,(H5-,20,21,22,23,26,27)/p+1/t15?,25-/m1/s1.
What are the key properties of (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 439.49 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 135984158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).