benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate

C44H54N4O9 — CID 158082411

IUPACbenzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)OCc2ccccc2)C(C)(C)CO)c1
InChIInChI=1S/C23H28N2O5.C21H26N2O4/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-15-10-16(2)12-18(11-15)19(25)23(21(3,4)14-24)22-20(26)27-13-17-8-6-5-7-9-17/h7-14H,6,15H2,1-5H3,(H,24,28);5-12,24H,13-14H2,1-4H3,(H,22,26)
InChIKeyFNCOTXBUIWOXDJ-UHFFFAOYSA-N
MW782.94 g/mol
LogP7.29
Rot. Bonds11

About benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate

benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate (PubChem CID 158082411) has the molecular formula C44H54N4O9 and a molecular weight of 782.94 g/mol. Its IUPAC name is benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate
PubChem CID158082411
Molecular FormulaC44H54N4O9
Molecular Weight782.94 g/mol
Exact Mass782.39
IUPAC Namebenzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)OCc2ccccc2)C(C)(C)CO)c1
InChIInChI=1S/C23H28N2O5.C21H26N2O4/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-15-10-16(2)12-18(11-15)19(25)23(21(3,4)14-24)22-20(26)27-13-17-8-6-5-7-9-17/h7-14H,6,15H2,1-5H3,(H,24,28);5-12,24H,13-14H2,1-4H3,(H,22,26)
InChIKeyFNCOTXBUIWOXDJ-UHFFFAOYSA-N
XLogP7.29
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 159790663
benzyl N-[(3,5-dimethylbenzoyl)-(1-methoxy-2-methylpropan-2-yl)amino]carbamate;methoxymethane
CID 66764391
ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 132596281
benzyl 3,5-dimethylbenzoate
CID 54359872
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
N'-(3,5-dimethylbenzoyl)-2-ethyl-N'-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzohydrazide;[2-[(3,5-dimethylbenzoyl)-[(2-ethyl-3-methoxybenzoyl)amino]amino]-2-methylpropyl] acetate
CID 162146004
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 158567288
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate?
The IUPAC name of benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate (CID 158082411) is benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate.
What is the SMILES notation for benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate?
The canonical SMILES for benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)OCc2ccccc2)C(C)(C)CO)c1.
What is the InChIKey of benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate?
The InChIKey is FNCOTXBUIWOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.C21H26N2O4/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-15-10-16(2)12-18(11-15)19(25)23(21(3,4)14-24)22-20(26)27-13-17-8-6-5-7-9-17/h7-14H,6,15H2,1-5H3,(H,24,28);5-12,24H,13-14H2,1-4H3,(H,22,26).
What are the key properties of benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate?
benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate has a molecular weight of 782.94 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate is sourced from PubChem (CID 158082411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).