benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate

C23H36N4O6 — CID 59256369

IUPACbenzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C(=O)N(C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N4O6/c1-22(2,3)33-20(30)24-27(8)19(29)23(4,5)18(28)25(6)14-15-26(7)21(31)32-16-17-12-10-9-11-13-17/h9-13H,14-16H2,1-8H3,(H,24,30)
InChIKeyLZUPLTNYWOYHHZ-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.64
Rot. Bonds7

About benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate

benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 59256369) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID59256369
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Namebenzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C(=O)N(C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N4O6/c1-22(2,3)33-20(30)24-27(8)19(29)23(4,5)18(28)25(6)14-15-26(7)21(31)32-16-17-12-10-9-11-13-17/h9-13H,14-16H2,1-8H3,(H,24,30)
InChIKeyLZUPLTNYWOYHHZ-UHFFFAOYSA-N
XLogP2.64
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
benzyl N-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-N-methylcarbamate
CID 67663770
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
CID 102074502
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate (CID 59256369) is benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)C(C)(C)C(=O)N(C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is LZUPLTNYWOYHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-22(2,3)33-20(30)24-27(8)19(29)23(4,5)18(28)25(6)14-15-26(7)21(31)32-16-17-12-10-9-11-13-17/h9-13H,14-16H2,1-8H3,(H,24,30).
What are the key properties of benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate?
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 464.56 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59256369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).