tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H47N3O4 — CID 18047489

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C32H47N3O4/c1-10-24(6)35(30(37)27(18-21(2)3)34-31(38)39-32(7,8)9)28(26-17-16-22(4)19-23(26)5)29(36)33-20-25-14-12-11-13-15-25/h11-17,19,21,24,27-28H,10,18,20H2,1-9H3,(H,33,36)(H,34,38)
InChIKeyORHLWERMBCTZEM-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.23
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047489) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18047489
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C32H47N3O4/c1-10-24(6)35(30(37)27(18-21(2)3)34-31(38)39-32(7,8)9)28(26-17-16-22(4)19-23(26)5)29(36)33-20-25-14-12-11-13-15-25/h11-17,19,21,24,27-28H,10,18,20H2,1-9H3,(H,33,36)(H,34,38)
InChIKeyORHLWERMBCTZEM-UHFFFAOYSA-N
XLogP6.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047504
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047485
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047204
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058949
tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047490
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036059
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053024
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217581
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043919
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060089
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047489) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ORHLWERMBCTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-10-24(6)35(30(37)27(18-21(2)3)34-31(38)39-32(7,8)9)28(26-17-16-22(4)19-23(26)5)29(36)33-20-25-14-12-11-13-15-25/h11-17,19,21,24,27-28H,10,18,20H2,1-9H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).