(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate

C52H57Br2N7O7S2 — CID 158521466

About (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate

(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate (PubChem CID 158521466) has the molecular formula C52H57Br2N7O7S2 and a molecular weight of 1116.01 g/mol. Its IUPAC name is (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
• PubChem CID: 158521466
• Molecular Formula: C52H57Br2N7O7S2
• Molecular Weight: 1116.01 g/mol
• Exact Mass: 1113.21
• IUPAC Name: (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CN(C(=O)[C@H](Cc2ccc(-c3ncc(Br)cn3)cc2)NC(=O)c2ccc(C(C)(C)C)s2)C1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)s1
• InChI: InChI=1S/C30H35BrN4O4S.C22H22BrN3O3S/c1-29(2,3)24-12-11-23(40-24)26(36)34-22(27(37)35-16-20(17-35)28(38)39-30(4,5)6)13-18-7-9-19(10-8-18)25-32-14-21(31)15-33-25;1-22(2,3)18-9-8-17(30-18)20(27)26-16(21(28)29)10-13-4-6-14(7-5-13)19-24-11-15(23)12-25-19/h7-12,14-15,20,22H,13,16-17H2,1-6H3,(H,34,36);4-9,11-12,16H,10H2,1-3H3,(H,26,27)(H,28,29)/t22-;16-/m00/s1
• InChIKey: HMGOXTJPDDKXPK-SNYGGUCCSA-N
• XLogP: 10.10
• TPSA: 193.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.01
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate?

The IUPAC name of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate (CID 158521466) is (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate.

What is the SMILES notation for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate?

The canonical SMILES for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(C(=O)[C@H](Cc2ccc(-c3ncc(Br)cn3)cc2)NC(=O)c2ccc(C(C)(C)C)s2)C1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)s1.

What is the InChIKey of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate?

The InChIKey is HMGOXTJPDDKXPK-SNYGGUCCSA-N. The full InChI is InChI=1S/C30H35BrN4O4S.C22H22BrN3O3S/c1-29(2,3)24-12-11-23(40-24)26(36)34-22(27(37)35-16-20(17-35)28(38)39-30(4,5)6)13-18-7-9-19(10-8-18)25-32-14-21(31)15-33-25;1-22(2,3)18-9-8-17(30-18)20(27)26-16(21(28)29)10-13-4-6-14(7-5-13)19-24-11-15(23)12-25-19/h7-12,14-15,20,22H,13,16-17H2,1-6H3,(H,34,36);4-9,11-12,16H,10H2,1-3H3,(H,26,27)(H,28,29)/t22-;16-/m00/s1.

What are the key properties of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate?

(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate has a molecular weight of 1116.01 g/mol, XLogP of 10.10, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 158521466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).