tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H47N3O5 — CID 18037529

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C32H47N3O5/c1-7-8-9-10-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(26-19-15-16-23(2)24(26)3)29(37)33-21-25-17-12-11-13-18-25/h11-13,15-19,27-28,36H,7-10,14,20-22H2,1-6H3,(H,33,37)(H,34,39)
InChIKeyVYWRDLXORMEYAD-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.35
Rot. Bonds14

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037529) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18037529
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C32H47N3O5/c1-7-8-9-10-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(26-19-15-16-23(2)24(26)3)29(37)33-21-25-17-12-11-13-18-25/h11-13,15-19,27-28,36H,7-10,14,20-22H2,1-6H3,(H,33,37)(H,34,39)
InChIKeyVYWRDLXORMEYAD-UHFFFAOYSA-N
XLogP5.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217251
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034394
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054059
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037527
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036385
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037533
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18037821
methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217259
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036914
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037632
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]propanoate
CID 18036396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037529) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is VYWRDLXORMEYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-7-8-9-10-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(26-19-15-16-23(2)24(26)3)29(37)33-21-25-17-12-11-13-18-25/h11-13,15-19,27-28,36H,7-10,14,20-22H2,1-6H3,(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).