tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate

C26H43N3O4 — CID 18013376

IUPACtert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1
InChIInChI=1S/C26H43N3O4/c1-8-10-14-18-29(24(31)20(4)28-25(32)33-26(5,6)7)22(21-16-12-11-13-17-21)23(30)27-19(3)15-9-2/h11-13,16-17,19-20,22H,8-10,14-15,18H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyHANFPUNEIKHITP-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.96
Rot. Bonds12

About tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate (PubChem CID 18013376) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
PubChem CID18013376
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1
InChIInChI=1S/C26H43N3O4/c1-8-10-14-18-29(24(31)20(4)28-25(32)33-26(5,6)7)22(21-16-12-11-13-17-21)23(30)27-19(3)15-9-2/h11-13,16-17,19-20,22H,8-10,14-15,18H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyHANFPUNEIKHITP-UHFFFAOYSA-N
XLogP4.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013466
tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014798
tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013943
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-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013481
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048146
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18013949
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216528
tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18013955
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate (CID 18013376) is tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate is CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate?
The InChIKey is HANFPUNEIKHITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-8-10-14-18-29(24(31)20(4)28-25(32)33-26(5,6)7)22(21-16-12-11-13-17-21)23(30)27-19(3)15-9-2/h11-13,16-17,19-20,22H,8-10,14-15,18H2,1-7H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.96, 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-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate is sourced from PubChem (CID 18013376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).