octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H60FN3O5S — CID 121295163

IUPACoctadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H24FN3O3S.C18H36O2/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11,15H,1-5H3,(H,20,23)(H,22,24);2-17H2,1H3,(H,19,20)/t11-,15+;/m1./s1
InChIKeyLUURRZFFUMZWBC-BTAXJDQBSA-N
MW665.96 g/mol
LogP10.10
Rot. Bonds22

About octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 121295163) has the molecular formula C36H60FN3O5S and a molecular weight of 665.96 g/mol. Its IUPAC name is octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameoctadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID121295163
Molecular FormulaC36H60FN3O5S
Molecular Weight665.96 g/mol
Exact Mass665.42
IUPAC Nameoctadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H24FN3O3S.C18H36O2/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11,15H,1-5H3,(H,20,23)(H,22,24);2-17H2,1H3,(H,19,20)/t11-,15+;/m1./s1
InChIKeyLUURRZFFUMZWBC-BTAXJDQBSA-N
XLogP10.10
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.96
LogP ≤ 510.10
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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Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 121295163) is octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LUURRZFFUMZWBC-BTAXJDQBSA-N. The full InChI is InChI=1S/C18H24FN3O3S.C18H36O2/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11,15H,1-5H3,(H,20,23)(H,22,24);2-17H2,1H3,(H,19,20)/t11-,15+;/m1./s1.
What are the key properties of octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 665.96 g/mol, XLogP of 10.10, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 121295163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).