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

C27H44N4O6 — CID 18063837

IUPACtert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H44N4O6/c1-8-9-12-17-29-23(34)22(18-13-10-11-14-20(18)32)31(26(2,3)4)24(35)19(15-16-21(28)33)30-25(36)37-27(5,6)7/h10-11,13-14,19,22,32H,8-9,12,15-17H2,1-7H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyOBRVGWKBGLVZCG-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.53
Rot. Bonds12

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

tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063837) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063837
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Nametert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H44N4O6/c1-8-9-12-17-29-23(34)22(18-13-10-11-14-20(18)32)31(26(2,3)4)24(35)19(15-16-21(28)33)30-25(36)37-27(5,6)7/h10-11,13-14,19,22,32H,8-9,12,15-17H2,1-7H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyOBRVGWKBGLVZCG-UHFFFAOYSA-N
XLogP3.53
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063835
tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063940
tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063987
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18063845
tert-butyl N-[5-amino-1-[hexyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065277
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065834
tert-butyl N-[5-amino-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065022
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066114
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064041
tert-butyl N-[5-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064287
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051012
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063837) is tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is OBRVGWKBGLVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-8-9-12-17-29-23(34)22(18-13-10-11-14-20(18)32)31(26(2,3)4)24(35)19(15-16-21(28)33)30-25(36)37-27(5,6)7/h10-11,13-14,19,22,32H,8-9,12,15-17H2,1-7H3,(H2,28,33)(H,29,34)(H,30,36).
What are the key properties of tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).