tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H55N3O4 — CID 18025779

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C)cc1
InChIInChI=1S/C32H55N3O4/c1-13-22(5)26(33-30(38)39-32(10,11)12)29(37)35(23(6)16-15-21(3)4)27(28(36)34-31(7,8)9)25-19-17-24(14-2)18-20-25/h17-23,26-27H,13-16H2,1-12H3,(H,33,38)(H,34,36)
InChIKeyIHQVLADYLUQMFH-UHFFFAOYSA-N
MW545.81 g/mol
LogP6.80
Rot. Bonds12

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025779) has the molecular formula C32H55N3O4 and a molecular weight of 545.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18025779
Molecular FormulaC32H55N3O4
Molecular Weight545.81 g/mol
Exact Mass545.42
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C)cc1
InChIInChI=1S/C32H55N3O4/c1-13-22(5)26(33-30(38)39-32(10,11)12)29(37)35(23(6)16-15-21(3)4)27(28(36)34-31(7,8)9)25-19-17-24(14-2)18-20-25/h17-23,26-27H,13-16H2,1-12H3,(H,33,38)(H,34,36)
InChIKeyIHQVLADYLUQMFH-UHFFFAOYSA-N
XLogP6.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025689
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025719
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211771
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025718
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013239
methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18024652
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041649
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024643
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025723
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023220
tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18025632
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025779) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CCC(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IHQVLADYLUQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O4/c1-13-22(5)26(33-30(38)39-32(10,11)12)29(37)35(23(6)16-15-21(3)4)27(28(36)34-31(7,8)9)25-19-17-24(14-2)18-20-25/h17-23,26-27H,13-16H2,1-12H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 545.81 g/mol, XLogP of 6.80, 12 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-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).