benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C33H36N4O7 — CID 3689358

IUPACbenzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESNC(Cc1ccc(O)cc1)c1nc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)co1
InChIInChI=1S/C33H36N4O7/c34-27(19-23-14-16-26(38)17-15-23)31-37-29(22-42-31)30(39)36-28(32(40)43-20-24-9-3-1-4-10-24)13-7-8-18-35-33(41)44-21-25-11-5-2-6-12-25/h1-6,9-12,14-17,22,27-28,38H,7-8,13,18-21,34H2,(H,35,41)(H,36,39)
InChIKeyFTPVRVBQWSAFNY-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.56
Rot. Bonds15

About benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 3689358) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID3689358
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Namebenzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESNC(Cc1ccc(O)cc1)c1nc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)co1
InChIInChI=1S/C33H36N4O7/c34-27(19-23-14-16-26(38)17-15-23)31-37-29(22-42-31)30(39)36-28(32(40)43-20-24-9-3-1-4-10-24)13-7-8-18-35-33(41)44-21-25-11-5-2-6-12-25/h1-6,9-12,14-17,22,27-28,38H,7-8,13,18-21,34H2,(H,35,41)(H,36,39)
InChIKeyFTPVRVBQWSAFNY-UHFFFAOYSA-N
XLogP4.56
TPSA166.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

2-[(1S)-1-amino-5-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carboxylic acid
CID 101068216
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3596071
benzyl N-[3-[[2-(1-aminopropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3833643
benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183
benzyl N-[3-[[2-(1-amino-2-methylpropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3850448
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3541503
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 3689358) is benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is NC(Cc1ccc(O)cc1)c1nc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)co1.
What is the InChIKey of benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is FTPVRVBQWSAFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7/c34-27(19-23-14-16-26(38)17-15-23)31-37-29(22-42-31)30(39)36-28(32(40)43-20-24-9-3-1-4-10-24)13-7-8-18-35-33(41)44-21-25-11-5-2-6-12-25/h1-6,9-12,14-17,22,27-28,38H,7-8,13,18-21,34H2,(H,35,41)(H,36,39).
What are the key properties of benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 600.67 g/mol, XLogP of 4.56, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 3689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).