(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate

C55H61Br2N7O7 — CID 158147249

IUPAC(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37BrN4O4.C24H24BrN3O3/c1-19(29(39)40-31(5,6)7)35-28(38)25(36-27(37)22-12-14-23(15-13-22)30(2,3)4)16-20-8-10-21(11-9-20)26-33-17-24(32)18-34-26;1-24(2,3)18-10-8-17(9-11-18)22(29)28-20(23(30)31)12-15-4-6-16(7-5-15)21-26-13-19(25)14-27-21/h8-15,17-19,25H,16H2,1-7H3,(H,35,38)(H,36,37);4-11,13-14,20H,12H2,1-3H3,(H,28,29)(H,30,31)/t19-,25+;20-/m10/s1
InChIKeyFUQYTTRBDOMGAH-QVNNDAJCSA-N
MW1091.94 g/mol
LogP10.02
Rot. Bonds14

About (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate

(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate (PubChem CID 158147249) has the molecular formula C55H61Br2N7O7 and a molecular weight of 1091.94 g/mol. Its IUPAC name is (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
PubChem CID158147249
Molecular FormulaC55H61Br2N7O7
Molecular Weight1091.94 g/mol
Exact Mass1089.30
IUPAC Name(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37BrN4O4.C24H24BrN3O3/c1-19(29(39)40-31(5,6)7)35-28(38)25(36-27(37)22-12-14-23(15-13-22)30(2,3)4)16-20-8-10-21(11-9-20)26-33-17-24(32)18-34-26;1-24(2,3)18-10-8-17(9-11-18)22(29)28-20(23(30)31)12-15-4-6-16(7-5-15)21-26-13-19(25)14-27-21/h8-15,17-19,25H,16H2,1-7H3,(H,35,38)(H,36,37);4-11,13-14,20H,12H2,1-3H3,(H,28,29)(H,30,31)/t19-,25+;20-/m10/s1
InChIKeyFUQYTTRBDOMGAH-QVNNDAJCSA-N
XLogP10.02
TPSA202.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.94
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate?
The IUPAC name of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate (CID 158147249) is (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate?
The InChIKey is FUQYTTRBDOMGAH-QVNNDAJCSA-N. The full InChI is InChI=1S/C31H37BrN4O4.C24H24BrN3O3/c1-19(29(39)40-31(5,6)7)35-28(38)25(36-27(37)22-12-14-23(15-13-22)30(2,3)4)16-20-8-10-21(11-9-20)26-33-17-24(32)18-34-26;1-24(2,3)18-10-8-17(9-11-18)22(29)28-20(23(30)31)12-15-4-6-16(7-5-15)21-26-13-19(25)14-27-21/h8-15,17-19,25H,16H2,1-7H3,(H,35,38)(H,36,37);4-11,13-14,20H,12H2,1-3H3,(H,28,29)(H,30,31)/t19-,25+;20-/m10/s1.
What are the key properties of (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate?
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate has a molecular weight of 1091.94 g/mol, XLogP of 10.02, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 158147249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).