tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C34H47N3O7 — CID 72547356

IUPACtert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESC=CCc1cc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIInChI=1S/C34H47N3O7/c1-9-13-22-19-25(23-16-17-28(38)24(21-23)14-10-2)29(39)27(20-22)36-30(40)26(37-32(42)44-34(6,7)8)15-11-12-18-35-31(41)43-33(3,4)5/h9-10,16-17,19-21,26,38-39H,1-2,11-15,18H2,3-8H3,(H,35,41)(H,36,40)(H,37,42)
InChIKeyGQEGUVILNXIJPJ-UHFFFAOYSA-N
MW609.76 g/mol
LogP6.75
Rot. Bonds13

About tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 72547356) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID72547356
Molecular FormulaC34H47N3O7
Molecular Weight609.76 g/mol
Exact Mass609.34
IUPAC Nametert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESC=CCc1cc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIInChI=1S/C34H47N3O7/c1-9-13-22-19-25(23-16-17-28(38)24(21-23)14-10-2)29(39)27(20-22)36-30(40)26(37-32(42)44-34(6,7)8)15-11-12-18-35-31(41)43-33(3,4)5/h9-10,16-17,19-21,26,38-39H,1-2,11-15,18H2,3-8H3,(H,35,41)(H,36,40)(H,37,42)
InChIKeyGQEGUVILNXIJPJ-UHFFFAOYSA-N
XLogP6.75
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate
CID 11422238
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 89099205
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate
CID 89225982
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101204345
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 72547356) is tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is C=CCc1cc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(O)c(-c2ccc(O)c(CC=C)c2)c1.
What is the InChIKey of tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is GQEGUVILNXIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-9-13-22-19-25(23-16-17-28(38)24(21-23)14-10-2)29(39)27(20-22)36-30(40)26(37-32(42)44-34(6,7)8)15-11-12-18-35-31(41)43-33(3,4)5/h9-10,16-17,19-21,26,38-39H,1-2,11-15,18H2,3-8H3,(H,35,41)(H,36,40)(H,37,42).
What are the key properties of tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 609.76 g/mol, XLogP of 6.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 72547356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).