tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C29H48N4O5 — CID 18065814

IUPACtert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H48N4O5/c1-8-9-10-11-15-20-33(24(21-16-13-12-14-17-21)25(35)32-28(2,3)4)26(36)22(18-19-23(30)34)31-27(37)38-29(5,6)7/h12-14,16-17,22,24H,8-11,15,18-20H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)
InChIKeyDFSKLZHIVUZNDY-UHFFFAOYSA-N
MW532.73 g/mol
LogP4.60
Rot. Bonds14

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065814) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18065814
Molecular FormulaC29H48N4O5
Molecular Weight532.73 g/mol
Exact Mass532.36
IUPAC Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H48N4O5/c1-8-9-10-11-15-20-33(24(21-16-13-12-14-17-21)25(35)32-28(2,3)4)26(36)22(18-19-23(30)34)31-27(37)38-29(5,6)7/h12-14,16-17,22,24H,8-11,15,18-20H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)
InChIKeyDFSKLZHIVUZNDY-UHFFFAOYSA-N
XLogP4.60
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064719
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066249
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064734
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066114
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065844
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065514
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064944
tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065824
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062724
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066354
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065985
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065814) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is DFSKLZHIVUZNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-8-9-10-11-15-20-33(24(21-16-13-12-14-17-21)25(35)32-28(2,3)4)26(36)22(18-19-23(30)34)31-27(37)38-29(5,6)7/h12-14,16-17,22,24H,8-11,15,18-20H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).