tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate

C30H38N2O5S — CID 140581570

IUPACtert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(CO)C(=O)Nc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1
InChIInChI=1S/C30H38N2O5S/c1-29(2,3)37-28(35)32-30(4,21-33)27(34)31-23-16-17-25(24(20-23)26-15-11-19-38-26)36-18-10-6-9-14-22-12-7-5-8-13-22/h5,7-8,11-13,15-17,19-20,33H,6,9-10,14,18,21H2,1-4H3,(H,31,34)(H,32,35)/t30-/m1/s1
InChIKeyHWQDFTXFVLHIKD-SSEXGKCCSA-N
MW538.71 g/mol
LogP6.42
Rot. Bonds12

About tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate (PubChem CID 140581570) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate
PubChem CID140581570
Molecular FormulaC30H38N2O5S
Molecular Weight538.71 g/mol
Exact Mass538.25
IUPAC Nametert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(CO)C(=O)Nc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1
InChIInChI=1S/C30H38N2O5S/c1-29(2,3)37-28(35)32-30(4,21-33)27(34)31-23-16-17-25(24(20-23)26-15-11-19-38-26)36-18-10-6-9-14-22-12-7-5-8-13-22/h5,7-8,11-13,15-17,19-20,33H,6,9-10,14,18,21H2,1-4H3,(H,31,34)(H,32,35)/t30-/m1/s1
InChIKeyHWQDFTXFVLHIKD-SSEXGKCCSA-N
XLogP6.42
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.42
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

3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid
CID 53238709
prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 89344472
tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 91256976
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
CID 87319229
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate
CID 142744776
5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
CID 147794757
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
tert-butyl N-cyclopenta[b]thiopyran-6-ylcarbamate
CID 174948003
tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 71173684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate (CID 140581570) is tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(CO)C(=O)Nc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1.
What is the InChIKey of tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate?
The InChIKey is HWQDFTXFVLHIKD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-29(2,3)37-28(35)32-30(4,21-33)27(34)31-23-16-17-25(24(20-23)26-15-11-19-38-26)36-18-10-6-9-14-22-12-7-5-8-13-22/h5,7-8,11-13,15-17,19-20,33H,6,9-10,14,18,21H2,1-4H3,(H,31,34)(H,32,35)/t30-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate has a molecular weight of 538.71 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate is sourced from PubChem (CID 140581570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).