tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate

C19H29BrN4O4 — CID 142215965

IUPACtert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate
SMILESCCCN(CC(=O)N(Cc1ccccc1)NC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN4O4/c1-5-11-23(22-18(27)28-19(2,3)4)14-17(26)24(21-16(25)12-20)13-15-9-7-6-8-10-15/h6-10H,5,11-14H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyBWNOWXVEQRAZJB-UHFFFAOYSA-N
MW457.37 g/mol
LogP2.59
Rot. Bonds8

About tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate

tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate (PubChem CID 142215965) has the molecular formula C19H29BrN4O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate
PubChem CID142215965
Molecular FormulaC19H29BrN4O4
Molecular Weight457.37 g/mol
Exact Mass456.14
IUPAC Nametert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate
SMILESCCCN(CC(=O)N(Cc1ccccc1)NC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN4O4/c1-5-11-23(22-18(27)28-19(2,3)4)14-17(26)24(21-16(25)12-20)13-15-9-7-6-8-10-15/h6-10H,5,11-14H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyBWNOWXVEQRAZJB-UHFFFAOYSA-N
XLogP2.59
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-[benzyl(methylamino)amino]-2-oxoethyl]-(2-methylpropyl)amino]carbamate
CID 142216016
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
CID 18651118
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate?
The IUPAC name of tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate (CID 142215965) is tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate is CCCN(CC(=O)N(Cc1ccccc1)NC(=O)CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate?
The InChIKey is BWNOWXVEQRAZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O4/c1-5-11-23(22-18(27)28-19(2,3)4)14-17(26)24(21-16(25)12-20)13-15-9-7-6-8-10-15/h6-10H,5,11-14H2,1-4H3,(H,21,25)(H,22,27).
What are the key properties of tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate?
tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate has a molecular weight of 457.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate is sourced from PubChem (CID 142215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).