tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

C29H48N4O5 — CID 18064722

IUPACtert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1)N(CCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H48N4O5/c1-7-9-11-18-31-26(35)25(22-15-13-14-21(3)20-22)33(19-12-10-8-2)27(36)23(16-17-24(30)34)32-28(37)38-29(4,5)6/h13-15,20,23,25H,7-12,16-19H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyBZLYSEJGBDBBPQ-UHFFFAOYSA-N
MW532.73 g/mol
LogP4.52
Rot. Bonds16

About tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064722) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18064722
Molecular FormulaC29H48N4O5
Molecular Weight532.73 g/mol
Exact Mass532.36
IUPAC Nametert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1)N(CCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H48N4O5/c1-7-9-11-18-31-26(35)25(22-15-13-14-21(3)20-22)33(19-12-10-8-2)27(36)23(16-17-24(30)34)32-28(37)38-29(4,5)6/h13-15,20,23,25H,7-12,16-19H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyBZLYSEJGBDBBPQ-UHFFFAOYSA-N
XLogP4.52
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.52
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-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18066156
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18066157
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064719
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
tert-butyl N-[5-amino-1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064148
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066153
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052750
tert-butyl N-[5-amino-1-[butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064165
tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062457
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064844
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18066155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064722) is tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1)N(CCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is BZLYSEJGBDBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-7-9-11-18-31-26(35)25(22-15-13-14-21(3)20-22)33(19-12-10-8-2)27(36)23(16-17-24(30)34)32-28(37)38-29(4,5)6/h13-15,20,23,25H,7-12,16-19H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 4.52, 16 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-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).