tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate

C32H34ClN3O5 — CID 175431587

IUPACtert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)c1cc(-c2ccccc2)ccc1CO)c1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C32H34ClN3O5/c1-32(2,3)41-31(39)34-17-7-10-27(30-35-19-28(40-30)22-13-15-25(33)16-14-22)36-29(38)26-18-23(11-12-24(26)20-37)21-8-5-4-6-9-21/h4-6,8-9,11-16,18-19,27,37H,7,10,17,20H2,1-3H3,(H,34,39)(H,36,38)
InChIKeyNPEMUKJYENNPQE-UHFFFAOYSA-N
MW576.09 g/mol
LogP6.93
Rot. Bonds10

About tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate

tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate (PubChem CID 175431587) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate
PubChem CID175431587
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC Nametert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)c1cc(-c2ccccc2)ccc1CO)c1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C32H34ClN3O5/c1-32(2,3)41-31(39)34-17-7-10-27(30-35-19-28(40-30)22-13-15-25(33)16-14-22)36-29(38)26-18-23(11-12-24(26)20-37)21-8-5-4-6-9-21/h4-6,8-9,11-16,18-19,27,37H,7,10,17,20H2,1-3H3,(H,34,39)(H,36,38)
InChIKeyNPEMUKJYENNPQE-UHFFFAOYSA-N
XLogP6.93
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 91048195
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CID 59860724
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
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tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
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CID 67188552
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate
CID 124886818
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate (CID 175431587) is tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(NC(=O)c1cc(-c2ccccc2)ccc1CO)c1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate?
The InChIKey is NPEMUKJYENNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-32(2,3)41-31(39)34-17-7-10-27(30-35-19-28(40-30)22-13-15-25(33)16-14-22)36-29(38)26-18-23(11-12-24(26)20-37)21-8-5-4-6-9-21/h4-6,8-9,11-16,18-19,27,37H,7,10,17,20H2,1-3H3,(H,34,39)(H,36,38).
What are the key properties of tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate?
tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate has a molecular weight of 576.09 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate is sourced from PubChem (CID 175431587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).