tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate

C17H32N6O5 — CID 176596594

IUPACtert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C17H32N6O5/c1-17(2,3)28-16(25)22-13(5-4-10-20-15(18)19)14(24)21-11-6-8-12(9-7-11)23(26)27/h11-13H,4-10H2,1-3H3,(H,21,24)(H,22,25)(H4,18,19,20)
InChIKeyUWAWRZZOTUJKBC-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.64
Rot. Bonds8

About tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate (PubChem CID 176596594) has the molecular formula C17H32N6O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
PubChem CID176596594
Molecular FormulaC17H32N6O5
Molecular Weight400.48 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C17H32N6O5/c1-17(2,3)28-16(25)22-13(5-4-10-20-15(18)19)14(24)21-11-6-8-12(9-7-11)23(26)27/h11-13H,4-10H2,1-3H3,(H,21,24)(H,22,25)(H4,18,19,20)
InChIKeyUWAWRZZOTUJKBC-UHFFFAOYSA-N
XLogP0.64
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.64
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 70467540
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 11844893
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
CID 89210204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate (CID 176596594) is tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC([N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is UWAWRZZOTUJKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O5/c1-17(2,3)28-16(25)22-13(5-4-10-20-15(18)19)14(24)21-11-6-8-12(9-7-11)23(26)27/h11-13H,4-10H2,1-3H3,(H,21,24)(H,22,25)(H4,18,19,20).
What are the key properties of tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 176596594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).