tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C27H45N3O4 — CID 18019974

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C27H45N3O4/c1-18(2)14-15-20(4)30(22(31)17-28-25(33)34-27(8,9)10)23(24(32)29-26(5,6)7)21-13-11-12-19(3)16-21/h11-13,16,18,20,23H,14-15,17H2,1-10H3,(H,28,33)(H,29,32)
InChIKeyGOWVVNSNRIAGND-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019974) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019974
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C27H45N3O4/c1-18(2)14-15-20(4)30(22(31)17-28-25(33)34-27(8,9)10)23(24(32)29-26(5,6)7)21-13-11-12-19(3)16-21/h11-13,16,18,20,23H,14-15,17H2,1-10H3,(H,28,33)(H,29,32)
InChIKeyGOWVVNSNRIAGND-UHFFFAOYSA-N
XLogP5.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019980
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015699
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020067
tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018924
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017499
methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020167
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017694
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017424
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019974) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is GOWVVNSNRIAGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-18(2)14-15-20(4)30(22(31)17-28-25(33)34-27(8,9)10)23(24(32)29-26(5,6)7)21-13-11-12-19(3)16-21/h11-13,16,18,20,23H,14-15,17H2,1-10H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).