tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

C22H41N7O6 — CID 66741913

IUPACtert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N7O6/c1-15(2)8-12-24-19(31)17(7-6-11-25-20(23)27-29(33)34)26-18(30)16-9-13-28(14-10-16)21(32)35-22(3,4)5/h15-17H,6-14H2,1-5H3,(H,24,31)(H,26,30)(H3,23,25,27)/t17-/m0/s1
InChIKeyRXLQZMDBVPXJLJ-KRWDZBQOSA-N
MW499.61 g/mol
LogP1.16
Rot. Bonds11

About tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 66741913) has the molecular formula C22H41N7O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID66741913
Molecular FormulaC22H41N7O6
Molecular Weight499.61 g/mol
Exact Mass499.31
IUPAC Nametert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N7O6/c1-15(2)8-12-24-19(31)17(7-6-11-25-20(23)27-29(33)34)26-18(30)16-9-13-28(14-10-16)21(32)35-22(3,4)5/h15-17H,6-14H2,1-5H3,(H,24,31)(H,26,30)(H3,23,25,27)/t17-/m0/s1
InChIKeyRXLQZMDBVPXJLJ-KRWDZBQOSA-N
XLogP1.16
TPSA181.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742501
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 66741774
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742500
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
CID 70087743
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
tert-butyl 4-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 9470586
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 66741913) is tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RXLQZMDBVPXJLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H41N7O6/c1-15(2)8-12-24-19(31)17(7-6-11-25-20(23)27-29(33)34)26-18(30)16-9-13-28(14-10-16)21(32)35-22(3,4)5/h15-17H,6-14H2,1-5H3,(H,24,31)(H,26,30)(H3,23,25,27)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 66741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).