tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H45N3O5 — CID 18041890

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccccc1O
InChIInChI=1S/C27H45N3O5/c1-8-10-14-18-30(25(33)22(19(3)4)29-26(34)35-27(5,6)7)23(24(32)28-17-11-9-2)20-15-12-13-16-21(20)31/h12-13,15-16,19,22-23,31H,8-11,14,17-18H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyZQVWHAZVPXERAU-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.92
Rot. Bonds13

About tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041890) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18041890
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccccc1O
InChIInChI=1S/C27H45N3O5/c1-8-10-14-18-30(25(33)22(19(3)4)29-26(34)35-27(5,6)7)23(24(32)28-17-11-9-2)20-15-12-13-16-21(20)31/h12-13,15-16,19,22-23,31H,8-11,14,17-18H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyZQVWHAZVPXERAU-UHFFFAOYSA-N
XLogP4.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 2-[[2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18043042
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041894
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041319
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040180
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042447
tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043017
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021085
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041425
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041950
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041427
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026216
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041890) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZQVWHAZVPXERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-8-10-14-18-30(25(33)22(19(3)4)29-26(34)35-27(5,6)7)23(24(32)28-17-11-9-2)20-15-12-13-16-21(20)31/h12-13,15-16,19,22-23,31H,8-11,14,17-18H2,1-7H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).