tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate

C29H33N3O4 — CID 67333000

IUPACtert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H33N3O4/c1-29(2,3)36-26(33)18-17-25(28(35)31-19-20-7-5-4-6-8-20)32-27(34)23-11-9-21(10-12-23)22-13-15-24(30)16-14-22/h4-16,25H,17-19,30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyFQCJUPMGNSFBPD-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.47
Rot. Bonds9

About tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate

tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate (PubChem CID 67333000) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
PubChem CID67333000
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H33N3O4/c1-29(2,3)36-26(33)18-17-25(28(35)31-19-20-7-5-4-6-8-20)32-27(34)23-11-9-21(10-12-23)22-13-15-24(30)16-14-22/h4-16,25H,17-19,30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyFQCJUPMGNSFBPD-UHFFFAOYSA-N
XLogP4.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 88882645
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate?
The IUPAC name of tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate (CID 67333000) is tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate?
The canonical SMILES for tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate is CC(C)(C)OC(=O)CCC(NC(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate?
The InChIKey is FQCJUPMGNSFBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-29(2,3)36-26(33)18-17-25(28(35)31-19-20-7-5-4-6-8-20)32-27(34)23-11-9-21(10-12-23)22-13-15-24(30)16-14-22/h4-16,25H,17-19,30H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate?
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate has a molecular weight of 487.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate is sourced from PubChem (CID 67333000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).