tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H53N3O4 — CID 18048370

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(C)c(C)c1
InChIInChI=1S/C31H53N3O4/c1-10-12-14-15-19-34(29(36)26(20-22(3)4)33-30(37)38-31(7,8)9)27(28(35)32-18-13-11-2)25-17-16-23(5)24(6)21-25/h16-17,21-22,26-27H,10-15,18-20H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyCQFBBEMIBKXTDW-UHFFFAOYSA-N
MW531.78 g/mol
LogP6.61
Rot. Bonds15

About tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048370) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18048370
Molecular FormulaC31H53N3O4
Molecular Weight531.78 g/mol
Exact Mass531.40
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(C)c(C)c1
InChIInChI=1S/C31H53N3O4/c1-10-12-14-15-19-34(29(36)26(20-22(3)4)33-30(37)38-31(7,8)9)27(28(35)32-18-13-11-2)25-17-16-23(5)24(6)21-25/h16-17,21-22,26-27H,10-15,18-20H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyCQFBBEMIBKXTDW-UHFFFAOYSA-N
XLogP6.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049224
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048760
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047740
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
methyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18048427
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046090
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047742
ethyl 3-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18048426
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045642
ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18047856
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037870
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048370) is tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CQFBBEMIBKXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-10-12-14-15-19-34(29(36)26(20-22(3)4)33-30(37)38-31(7,8)9)27(28(35)32-18-13-11-2)25-17-16-23(5)24(6)21-25/h16-17,21-22,26-27H,10-15,18-20H2,1-9H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.61, 15 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-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).