tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C27H45N3O5 — CID 18013842

IUPACtert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C27H45N3O5/c1-10-12-13-17-28-23(32)21(20-16-14-15-18(3)22(20)31)30(27(8,9)11-2)24(33)19(4)29-25(34)35-26(5,6)7/h14-16,19,21,31H,10-13,17H2,1-9H3,(H,28,32)(H,29,34)
InChIKeyHYWBQWWMFSCUML-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.98
Rot. Bonds11

About tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013842) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18013842
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C27H45N3O5/c1-10-12-13-17-28-23(32)21(20-16-14-15-18(3)22(20)31)30(27(8,9)11-2)24(33)19(4)29-25(34)35-26(5,6)7/h14-16,19,21,31H,10-13,17H2,1-9H3,(H,28,32)(H,29,34)
InChIKeyHYWBQWWMFSCUML-UHFFFAOYSA-N
XLogP4.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.98
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'}

Analyze tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216934
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013675
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030942
tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012132
tert-butyl N-[1-[2-methylbutan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013662
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014695
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013845
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058300
tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047187
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026382
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18013881
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18013842) is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)CC.
What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HYWBQWWMFSCUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-10-12-13-17-28-23(32)21(20-16-14-15-18(3)22(20)31)30(27(8,9)11-2)24(33)19(4)29-25(34)35-26(5,6)7/h14-16,19,21,31H,10-13,17H2,1-9H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).