(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

C50H59Br2N7O9S2 — CID 86759585

About (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (PubChem CID 86759585) has the molecular formula C50H59Br2N7O9S2 and a molecular weight of 1126.00 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
• PubChem CID: 86759585
• Molecular Formula: C50H59Br2N7O9S2
• Molecular Weight: 1126.00 g/mol
• Exact Mass: 1123.22
• IUPAC Name: (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
• SMILES: CCOC(=O)CCCOc1ccc(C[C@@H](C(=O)O)N(C(=S)Nc2ccc(Br)cc2)C(C)(C)C)cc1.O=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1
• InChI: InChI=1S/C26H33BrN2O5S.C24H26BrN5O4S/c1-5-33-23(30)7-6-16-34-21-14-8-18(9-15-21)17-22(24(31)32)29(26(2,3)4)25(35)28-20-12-10-19(27)11-13-20;25-16-6-9-18-20(14-16)35-24(28-18)29-19(22(32)33)13-15-4-7-17(8-5-15)34-12-1-3-21(31)30-23-26-10-2-11-27-23/h8-15,22H,5-7,16-17H2,1-4H3,(H,28,35)(H,31,32);4-9,14,19H,1-3,10-13H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t22-;19-/m00/s1
• InChIKey: GIEIBBWLXLKHTC-SIQLWQOGSA-N
• XLogP: 9.46
• TPSA: 213.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.00
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (CID 86759585) is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is CCOC(=O)CCCOc1ccc(C[C@@H](C(=O)O)N(C(=S)Nc2ccc(Br)cc2)C(C)(C)C)cc1.O=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1.

What is the InChIKey of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?

The InChIKey is GIEIBBWLXLKHTC-SIQLWQOGSA-N. The full InChI is InChI=1S/C26H33BrN2O5S.C24H26BrN5O4S/c1-5-33-23(30)7-6-16-34-21-14-8-18(9-15-21)17-22(24(31)32)29(26(2,3)4)25(35)28-20-12-10-19(27)11-13-20;25-16-6-9-18-20(14-16)35-24(28-18)29-19(22(32)33)13-15-4-7-17(8-5-15)34-12-1-3-21(31)30-23-26-10-2-11-27-23/h8-15,22H,5-7,16-17H2,1-4H3,(H,28,35)(H,31,32);4-9,14,19H,1-3,10-13H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t22-;19-/m00/s1.

What are the key properties of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?

(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid has a molecular weight of 1126.00 g/mol, XLogP of 9.46, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[(4-bromophenyl)carbamothioyl-tert-butylamino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 86759585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).