(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride

C33H46ClFN2O3S — CID 70042468

IUPAC(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride
SMILESCC(C)[C@@H]1c2ccc(F)cc2CCC1CO[C@@H](CCN(C)CCCCCCCc1nc2ccccc2s1)C(=O)O.Cl
InChIInChI=1S/C33H45FN2O3S.ClH/c1-23(2)32-25(15-14-24-21-26(34)16-17-27(24)32)22-39-29(33(37)38)18-20-36(3)19-10-6-4-5-7-13-31-35-28-11-8-9-12-30(28)40-31;/h8-9,11-12,16-17,21,23,25,29,32H,4-7,10,13-15,18-20,22H2,1-3H3,(H,37,38);1H/t25?,29-,32-;/m0./s1
InChIKeyMNZGQCAIZDFXOT-DIRNYADHSA-N
MW605.26 g/mol
LogP8.14
Rot. Bonds16

About (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride

(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride (PubChem CID 70042468) has the molecular formula C33H46ClFN2O3S and a molecular weight of 605.26 g/mol. Its IUPAC name is (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride
PubChem CID70042468
Molecular FormulaC33H46ClFN2O3S
Molecular Weight605.26 g/mol
Exact Mass604.29
IUPAC Name(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride
SMILESCC(C)[C@@H]1c2ccc(F)cc2CCC1CO[C@@H](CCN(C)CCCCCCCc1nc2ccccc2s1)C(=O)O.Cl
InChIInChI=1S/C33H45FN2O3S.ClH/c1-23(2)32-25(15-14-24-21-26(34)16-17-27(24)32)22-39-29(33(37)38)18-20-36(3)19-10-6-4-5-7-13-31-35-28-11-8-9-12-30(28)40-31;/h8-9,11-12,16-17,21,23,25,29,32H,4-7,10,13-15,18-20,22H2,1-3H3,(H,37,38);1H/t25?,29-,32-;/m0./s1
InChIKeyMNZGQCAIZDFXOT-DIRNYADHSA-N
XLogP8.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.26
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride with MolForge

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Related Compounds

[(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
CID 139682387
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
[(1S,2S)-6-fluoro-2-[2-[methyl-[5-(1-methylbenzimidazol-2-yl)pentyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] N-phenylcarbamate;dihydrochloride
CID 86742776
[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
CID 57050585
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)propanoic acid
CID 104631531
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
[(2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
CID 171034802
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride?
The IUPAC name of (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride (CID 70042468) is (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride is CC(C)[C@@H]1c2ccc(F)cc2CCC1CO[C@@H](CCN(C)CCCCCCCc1nc2ccccc2s1)C(=O)O.Cl.
What is the InChIKey of (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride?
The InChIKey is MNZGQCAIZDFXOT-DIRNYADHSA-N. The full InChI is InChI=1S/C33H45FN2O3S.ClH/c1-23(2)32-25(15-14-24-21-26(34)16-17-27(24)32)22-39-29(33(37)38)18-20-36(3)19-10-6-4-5-7-13-31-35-28-11-8-9-12-30(28)40-31;/h8-9,11-12,16-17,21,23,25,29,32H,4-7,10,13-15,18-20,22H2,1-3H3,(H,37,38);1H/t25?,29-,32-;/m0./s1.
What are the key properties of (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride?
(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride has a molecular weight of 605.26 g/mol, XLogP of 8.14, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 70042468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).