[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate

C25H28ClN3O7 — CID 91610472

IUPAC[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)N(C)OC(=O)N(C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H28ClN3O7/c1-6-21(31)35-16-20(30)27(5)36-24(34)28(22(32)18-12-14-19(26)15-13-18)29(25(2,3)4)23(33)17-10-8-7-9-11-17/h7-15H,6,16H2,1-5H3
InChIKeyLQTVJFMLVUDEEK-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.10
Rot. Bonds5

About [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate

[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate (PubChem CID 91610472) has the molecular formula C25H28ClN3O7 and a molecular weight of 517.97 g/mol. Its IUPAC name is [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate
PubChem CID91610472
Molecular FormulaC25H28ClN3O7
Molecular Weight517.97 g/mol
Exact Mass517.16
IUPAC Name[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)N(C)OC(=O)N(C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H28ClN3O7/c1-6-21(31)35-16-20(30)27(5)36-24(34)28(22(32)18-12-14-19(26)15-13-18)29(25(2,3)4)23(33)17-10-8-7-9-11-17/h7-15H,6,16H2,1-5H3
InChIKeyLQTVJFMLVUDEEK-UHFFFAOYSA-N
XLogP4.10
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
CID 70215513
[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate
CID 101170410
N'-tert-butyl-4-chloro-N'-(4-chlorobenzoyl)-N-methylbenzohydrazide
CID 19752746
N'-benzoyl-N-tert-butyl-3,5-dichloro-N'-methylbenzohydrazide
CID 19752979
phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
CID 173280625
N'-benzoyl-N'-tert-butyl-N-ethylbenzohydrazide
CID 19752906
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
N'-benzoyl-N-tert-butyl-N'-ethyl-4-(trifluoromethyl)benzohydrazide
CID 19752997
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827325
[2-(N-methylanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2715062

Frequently Asked Questions

What is the IUPAC name of [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate (CID 91610472) is [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)N(C)OC(=O)N(C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate?
The InChIKey is LQTVJFMLVUDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O7/c1-6-21(31)35-16-20(30)27(5)36-24(34)28(22(32)18-12-14-19(26)15-13-18)29(25(2,3)4)23(33)17-10-8-7-9-11-17/h7-15H,6,16H2,1-5H3.
What are the key properties of [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate?
[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate has a molecular weight of 517.97 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate is sourced from PubChem (CID 91610472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).