tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate

C35H47N3O6S — CID 170970377

IUPACtert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate
SMILESC=C(NC(=O)c1csc(CC2CCCCC(CCCCC(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H47N3O6S/c1-24(32(40)37-25(2)34(42)43-22-28-16-7-6-8-17-28)36-33(41)29-23-45-30(38-29)21-27-15-10-9-13-26(19-20-27)14-11-12-18-31(39)44-35(3,4)5/h6-8,16-17,23,26-27H,1-2,9-15,18-22H2,3-5H3,(H,36,41)(H,37,40)
InChIKeyCZARNPPVROACBK-UHFFFAOYSA-N
MW637.84 g/mol
LogP6.79
Rot. Bonds14

About tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate

tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate (PubChem CID 170970377) has the molecular formula C35H47N3O6S and a molecular weight of 637.84 g/mol. Its IUPAC name is tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate
PubChem CID170970377
Molecular FormulaC35H47N3O6S
Molecular Weight637.84 g/mol
Exact Mass637.32
IUPAC Nametert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate
SMILESC=C(NC(=O)c1csc(CC2CCCCC(CCCCC(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H47N3O6S/c1-24(32(40)37-25(2)34(42)43-22-28-16-7-6-8-17-28)36-33(41)29-23-45-30(38-29)21-27-15-10-9-13-26(19-20-27)14-11-12-18-31(39)44-35(3,4)5/h6-8,16-17,23,26-27H,1-2,9-15,18-22H2,3-5H3,(H,36,41)(H,37,40)
InChIKeyCZARNPPVROACBK-UHFFFAOYSA-N
XLogP6.79
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.84
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate with MolForge

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Related Compounds

methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970046
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101037824
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl 5-cyclohexyl-2-hydroxyiminopentanoate
CID 73432788
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid
CID 170970049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate?
The IUPAC name of tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate (CID 170970377) is tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate is C=C(NC(=O)c1csc(CC2CCCCC(CCCCC(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate?
The InChIKey is CZARNPPVROACBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6S/c1-24(32(40)37-25(2)34(42)43-22-28-16-7-6-8-17-28)36-33(41)29-23-45-30(38-29)21-27-15-10-9-13-26(19-20-27)14-11-12-18-31(39)44-35(3,4)5/h6-8,16-17,23,26-27H,1-2,9-15,18-22H2,3-5H3,(H,36,41)(H,37,40).
What are the key properties of tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate?
tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate has a molecular weight of 637.84 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[4-[[3-oxo-3-[(3-oxo-3-phenylmethoxyprop-1-en-2-yl)amino]prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]cyclooctyl]pentanoate is sourced from PubChem (CID 170970377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).