tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

C28H34BrN5O4S — CID 86594980

IUPACtert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C28H34BrN5O4S/c1-28(2,3)38-25(36)22(33-27-32-21-12-9-19(29)17-23(21)39-27)16-18-7-10-20(11-8-18)37-15-4-6-24(35)34-26-30-13-5-14-31-26/h7-12,17,22H,4-6,13-16H2,1-3H3,(H,32,33)(H2,30,31,34,35)/t22-/m0/s1
InChIKeyFZFJJFHTXZDCJH-QFIPXVFZSA-N
MW616.58 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (PubChem CID 86594980) has the molecular formula C28H34BrN5O4S and a molecular weight of 616.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
PubChem CID86594980
Molecular FormulaC28H34BrN5O4S
Molecular Weight616.58 g/mol
Exact Mass615.15
IUPAC Nametert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C28H34BrN5O4S/c1-28(2,3)38-25(36)22(33-27-32-21-12-9-19(29)17-23(21)39-27)16-18-7-10-20(11-8-18)37-15-4-6-24(35)34-26-30-13-5-14-31-26/h7-12,17,22H,4-6,13-16H2,1-3H3,(H,32,33)(H2,30,31,34,35)/t22-/m0/s1
InChIKeyFZFJJFHTXZDCJH-QFIPXVFZSA-N
XLogP5.05
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (CID 86594980) is tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The InChIKey is FZFJJFHTXZDCJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34BrN5O4S/c1-28(2,3)38-25(36)22(33-27-32-21-12-9-19(29)17-23(21)39-27)16-18-7-10-20(11-8-18)37-15-4-6-24(35)34-26-30-13-5-14-31-26/h7-12,17,22H,4-6,13-16H2,1-3H3,(H,32,33)(H2,30,31,34,35)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate has a molecular weight of 616.58 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is sourced from PubChem (CID 86594980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).