tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate

C16H32N6O5 — CID 86733912

IUPACtert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
SMILESCCCCN(C)C(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C16H32N6O5/c1-6-7-11-20(5)13(23)12(9-8-10-19-14(17)18)21(22(25)26)15(24)27-16(2,3)4/h12H,6-11H2,1-5H3,(H4,17,18,19)/t12-/m0/s1
InChIKeyMWCKVGOSOJVIKF-LBPRGKRZSA-N
MW388.47 g/mol
LogP1.10
Rot. Bonds10

About tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate

tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate (PubChem CID 86733912) has the molecular formula C16H32N6O5 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
PubChem CID86733912
Molecular FormulaC16H32N6O5
Molecular Weight388.47 g/mol
Exact Mass388.24
IUPAC Nametert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
SMILESCCCCN(C)C(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C16H32N6O5/c1-6-7-11-20(5)13(23)12(9-8-10-19-14(17)18)21(22(25)26)15(24)27-16(2,3)4/h12H,6-11H2,1-5H3,(H4,17,18,19)/t12-/m0/s1
InChIKeyMWCKVGOSOJVIKF-LBPRGKRZSA-N
XLogP1.10
TPSA157.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
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'}

Analyze tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate 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

5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 142254488
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70585023
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
CID 174675017
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
CID 159829836
tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
CID 67686133
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate (CID 86733912) is tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate is CCCCN(C)C(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate?
The InChIKey is MWCKVGOSOJVIKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H32N6O5/c1-6-7-11-20(5)13(23)12(9-8-10-19-14(17)18)21(22(25)26)15(24)27-16(2,3)4/h12H,6-11H2,1-5H3,(H4,17,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate?
tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate has a molecular weight of 388.47 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate is sourced from PubChem (CID 86733912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).