tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C25H41N3O4 — CID 18013943

IUPACtert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C25H41N3O4/c1-8-9-10-14-17-28(23(30)19(4)27-24(31)32-25(5,6)7)21(22(29)26-18(2)3)20-15-12-11-13-16-20/h11-13,15-16,18-19,21H,8-10,14,17H2,1-7H3,(H,26,29)(H,27,31)
InChIKeyKMEVHRLQLCBDGU-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.57
Rot. Bonds11

About tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013943) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18013943
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C25H41N3O4/c1-8-9-10-14-17-28(23(30)19(4)27-24(31)32-25(5,6)7)21(22(29)26-18(2)3)20-15-12-11-13-16-20/h11-13,15-16,18-19,21H,8-10,14,17H2,1-7H3,(H,26,29)(H,27,31)
InChIKeyKMEVHRLQLCBDGU-UHFFFAOYSA-N
XLogP4.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.57
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-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014798
tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014558
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014588
tert-butyl N-[1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014828
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18013949
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014183
tert-butyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18013955
tert-butyl N-[3-hydroxy-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037643
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013943) is tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KMEVHRLQLCBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-8-9-10-14-17-28(23(30)19(4)27-24(31)32-25(5,6)7)21(22(29)26-18(2)3)20-15-12-11-13-16-20/h11-13,15-16,18-19,21H,8-10,14,17H2,1-7H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.57, 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-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).