tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H43N3O5 — CID 18215687

IUPACtert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H43N3O5/c1-8-9-18-31-26(35)25(22-16-13-17-23(34)20-22)33(29(2,3)4)27(36)24(19-21-14-11-10-12-15-21)32-28(37)38-30(5,6)7/h10-17,20,24-25,34H,8-9,18-19H2,1-7H3,(H,31,35)(H,32,37)
InChIKeyQLMTYDXYBOWPSO-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.11
Rot. Bonds10

About tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215687) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18215687
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H43N3O5/c1-8-9-18-31-26(35)25(22-16-13-17-23(34)20-22)33(29(2,3)4)27(36)24(19-21-14-11-10-12-15-21)32-28(37)38-30(5,6)7/h10-17,20,24-25,34H,8-9,18-19H2,1-7H3,(H,31,35)(H,32,37)
InChIKeyQLMTYDXYBOWPSO-UHFFFAOYSA-N
XLogP5.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.11
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-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214832
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035395
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068740
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18209997
ethyl 3-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18209998
tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210049
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18066462
tert-butyl N-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210079
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18046805
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-tert-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069524
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216227
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215687) is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QLMTYDXYBOWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-8-9-18-31-26(35)25(22-16-13-17-23(34)20-22)33(29(2,3)4)27(36)24(19-21-14-11-10-12-15-21)32-28(37)38-30(5,6)7/h10-17,20,24-25,34H,8-9,18-19H2,1-7H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).