tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H51N3O4 — CID 18048146

IUPACtert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1
InChIInChI=1S/C30H51N3O4/c1-9-11-12-16-20-33(28(35)25(21-22(3)4)32-29(36)37-30(6,7)8)26(24-18-14-13-15-19-24)27(34)31-23(5)17-10-2/h13-15,18-19,22-23,25-26H,9-12,16-17,20-21H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyFZIBUCRLVULDFU-UHFFFAOYSA-N
MW517.76 g/mol
LogP6.38
Rot. Bonds15

About tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048146) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18048146
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC Nametert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1
InChIInChI=1S/C30H51N3O4/c1-9-11-12-16-20-33(28(35)25(21-22(3)4)32-29(36)37-30(6,7)8)26(24-18-14-13-15-19-24)27(34)31-23(5)17-10-2/h13-15,18-19,22-23,25-26H,9-12,16-17,20-21H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyFZIBUCRLVULDFU-UHFFFAOYSA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.38
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-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048806
tert-butyl N-[1-[octyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060401
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049016
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18049012
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-phenylacetyl]amino]acetate
CID 18047587
tert-butyl 2-[[2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18048725
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047141
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048911
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048401
tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048773
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048146) is tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FZIBUCRLVULDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-9-11-12-16-20-33(28(35)25(21-22(3)4)32-29(36)37-30(6,7)8)26(24-18-14-13-15-19-24)27(34)31-23(5)17-10-2/h13-15,18-19,22-23,25-26H,9-12,16-17,20-21H2,1-8H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.38, 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-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).