ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

C28H33BrN6O6 — CID 86709948

About ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 86709948) has the molecular formula C28H33BrN6O6 and a molecular weight of 629.51 g/mol. Its IUPAC name is ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 86709948
• Molecular Formula: C28H33BrN6O6
• Molecular Weight: 629.51 g/mol
• Exact Mass: 628.16
• IUPAC Name: ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(C(C)(C)C#N)c1
• InChI: InChI=1S/C28H33BrN6O6/c1-4-41-25(39)11-23(16-5-18(9-19(29)6-16)28(2,3)15-30)35-24(38)14-31-26(40)17-7-20(10-21(36)8-17)34-27-32-12-22(37)13-33-27/h5-10,22-23,36-37H,4,11-14H2,1-3H3,(H,31,40)(H,35,38)(H2,32,33,34)/t23-/m0/s1
• InChIKey: UKXOMLLLQOKZHK-QHCPKHFHSA-N
• XLogP: 2.23
• TPSA: 185.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.51
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 86709948) is ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(C(C)(C)C#N)c1.

What is the InChIKey of ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The InChIKey is UKXOMLLLQOKZHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33BrN6O6/c1-4-41-25(39)11-23(16-5-18(9-19(29)6-16)28(2,3)15-30)35-24(38)14-31-26(40)17-7-20(10-21(36)8-17)34-27-32-12-22(37)13-33-27/h5-10,22-23,36-37H,4,11-14H2,1-3H3,(H,31,40)(H,35,38)(H2,32,33,34)/t23-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 629.51 g/mol, XLogP of 2.23, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 86709948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).