tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate

C18H28N6O5 — CID 10811418

IUPACtert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCc1ccccc1
InChIInChI=1S/C18H28N6O5/c1-18(2,3)29-17(26)22-14(10-7-11-20-16(19)23-24(27)28)15(25)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H3,19,20,23)
InChIKeyODINYNFXCMWREP-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.07
Rot. Bonds9

About tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 10811418) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
PubChem CID10811418
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Nametert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCc1ccccc1
InChIInChI=1S/C18H28N6O5/c1-18(2,3)29-17(26)22-14(10-7-11-20-16(19)23-24(27)28)15(25)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H3,19,20,23)
InChIKeyODINYNFXCMWREP-UHFFFAOYSA-N
XLogP1.07
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.07
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

benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 11178468
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44596328
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58658480
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate (CID 10811418) is tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is ODINYNFXCMWREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-18(2,3)29-17(26)22-14(10-7-11-20-16(19)23-24(27)28)15(25)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H3,19,20,23).
What are the key properties of tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10811418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).