[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate

C27H31ClN4O8 — CID 70214666

IUPAC[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate
SMILESCC(=O)N(C)CC(=O)OC(OC(=O)N(NC(C)(C)C)C(=O)c1ccc(Cl)cc1)C(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C27H31ClN4O8/c1-17(33)30(5)16-21(34)39-25(24(37)31(6)22(35)18-10-8-7-9-11-18)40-26(38)32(29-27(2,3)4)23(36)19-12-14-20(28)15-13-19/h7-15,25,29H,16H2,1-6H3
InChIKeyVXWMLPNOJCSRQK-UHFFFAOYSA-N
MW575.02 g/mol
LogP2.87
Rot. Bonds8

About [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate

[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate (PubChem CID 70214666) has the molecular formula C27H31ClN4O8 and a molecular weight of 575.02 g/mol. Its IUPAC name is [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate.

Molecular Properties

Compound Name[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate
PubChem CID70214666
Molecular FormulaC27H31ClN4O8
Molecular Weight575.02 g/mol
Exact Mass574.18
IUPAC Name[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate
SMILESCC(=O)N(C)CC(=O)OC(OC(=O)N(NC(C)(C)C)C(=O)c1ccc(Cl)cc1)C(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C27H31ClN4O8/c1-17(33)30(5)16-21(34)39-25(24(37)31(6)22(35)18-10-8-7-9-11-18)40-26(38)32(29-27(2,3)4)23(36)19-12-14-20(28)15-13-19/h7-15,25,29H,16H2,1-6H3
InChIKeyVXWMLPNOJCSRQK-UHFFFAOYSA-N
XLogP2.87
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.02
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
CID 173280625
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
N'-tert-butyl-N-(2-oxo-2-phenylacetyl)benzohydrazide
CID 54110815
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
N-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-oxoethyl]-N-methylbenzamide
CID 110885729
tert-butyl N-benzoyl-N-(chloroamino)carbamate
CID 86607133
N-methyl-N-phenacylacetamide
CID 15482185
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
ethyl 2-[2-[(4-chlorobenzoyl)amino]propanoyl-methylamino]acetate
CID 171703685
N'-tert-butyl-3-methyl-N-(4-prop-1-en-2-ylbenzoyl)benzohydrazide
CID 139683585
4-chloro-N-(2-chloropropyl)-N-methylbenzamide
CID 63393567

Frequently Asked Questions

What is the IUPAC name of [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate?
The IUPAC name of [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate (CID 70214666) is [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate.
What is the SMILES notation for [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate?
The canonical SMILES for [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate is CC(=O)N(C)CC(=O)OC(OC(=O)N(NC(C)(C)C)C(=O)c1ccc(Cl)cc1)C(=O)N(C)C(=O)c1ccccc1.
What is the InChIKey of [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate?
The InChIKey is VXWMLPNOJCSRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O8/c1-17(33)30(5)16-21(34)39-25(24(37)31(6)22(35)18-10-8-7-9-11-18)40-26(38)32(29-27(2,3)4)23(36)19-12-14-20(28)15-13-19/h7-15,25,29H,16H2,1-6H3.
What are the key properties of [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate?
[2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate has a molecular weight of 575.02 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzoyl(methyl)amino]-1-[(tert-butylamino)-(4-chlorobenzoyl)carbamoyl]oxy-2-oxoethyl] 2-[acetyl(methyl)amino]acetate is sourced from PubChem (CID 70214666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).