methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C28H41N3O5S — CID 170970046

IUPACmethyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(CC2CCCC(C(=O)CCCCC(C)C)CCC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C28H41N3O5S/c1-18(2)10-6-7-15-24(32)22-13-8-11-21(12-9-14-22)16-25-31-23(17-37-25)27(34)29-19(3)26(33)30-20(4)28(35)36-5/h17-18,21-22H,3-4,6-16H2,1-2,5H3,(H,29,34)(H,30,33)
InChIKeyBCRFAZKRHKJZLW-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.10
Rot. Bonds13

About methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 170970046) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID170970046
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Namemethyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(CC2CCCC(C(=O)CCCCC(C)C)CCC2)n1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C28H41N3O5S/c1-18(2)10-6-7-15-24(32)22-13-8-11-21(12-9-14-22)16-25-31-23(17-37-25)27(34)29-19(3)26(33)30-20(4)28(35)36-5/h17-18,21-22H,3-4,6-16H2,1-2,5H3,(H,29,34)(H,30,33)
InChIKeyBCRFAZKRHKJZLW-UHFFFAOYSA-N
XLogP5.10
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 174195377
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
methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 174212364
methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
CID 170970282
methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 11601787
2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane
CID 170970362
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
CID 169151402
tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970305
2-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195959
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 170970046) is methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(CC2CCCC(C(=O)CCCCC(C)C)CCC2)n1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is BCRFAZKRHKJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-18(2)10-6-7-15-24(32)22-13-8-11-21(12-9-14-22)16-25-31-23(17-37-25)27(34)29-19(3)26(33)30-20(4)28(35)36-5/h17-18,21-22H,3-4,6-16H2,1-2,5H3,(H,29,34)(H,30,33).
What are the key properties of methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 531.72 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 170970046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).