tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

C19H33N7O6 — CID 138747742

IUPACtert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCC/N=C(\N)N[N+](=O)[O-])co1
InChIInChI=1S/C19H33N7O6/c1-12(2)10-13(24-18(28)32-19(3,4)5)16-23-14(11-31-16)15(27)21-8-6-7-9-22-17(20)25-26(29)30/h11-13H,6-10H2,1-5H3,(H,21,27)(H,24,28)(H3,20,22,25)/t13-/m0/s1
InChIKeyDEBUCJKJOHMLTM-ZDUSSCGKSA-N
MW455.52 g/mol
LogP1.89
Rot. Bonds11

About tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 138747742) has the molecular formula C19H33N7O6 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
PubChem CID138747742
Molecular FormulaC19H33N7O6
Molecular Weight455.52 g/mol
Exact Mass455.25
IUPAC Nametert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCC/N=C(\N)N[N+](=O)[O-])co1
InChIInChI=1S/C19H33N7O6/c1-12(2)10-13(24-18(28)32-19(3,4)5)16-23-14(11-31-16)15(27)21-8-6-7-9-22-17(20)25-26(29)30/h11-13H,6-10H2,1-5H3,(H,21,27)(H,24,28)(H3,20,22,25)/t13-/m0/s1
InChIKeyDEBUCJKJOHMLTM-ZDUSSCGKSA-N
XLogP1.89
TPSA187.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747383
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 126658485
methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
CID 3541780
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
2-(1-amino-3-methylbutyl)-N-decyl-1,3-oxazole-4-carboxamide
CID 3866536
2-(1-amino-3-methylbutyl)-N-butyl-1,3-oxazole-4-carboxamide
CID 3865890
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123287985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (CID 138747742) is tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCC/N=C(\N)N[N+](=O)[O-])co1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The InChIKey is DEBUCJKJOHMLTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H33N7O6/c1-12(2)10-13(24-18(28)32-19(3,4)5)16-23-14(11-31-16)15(27)21-8-6-7-9-22-17(20)25-26(29)30/h11-13H,6-10H2,1-5H3,(H,21,27)(H,24,28)(H3,20,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 138747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).