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

C28H32BrF2N5O6 — CID 86709971

About ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 86709971) has the molecular formula C28H32BrF2N5O6 and a molecular weight of 652.49 g/mol. Its IUPAC name is ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 86709971
• Molecular Formula: C28H32BrF2N5O6
• Molecular Weight: 652.49 g/mol
• Exact Mass: 651.15
• IUPAC Name: ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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(C2(C(F)F)CC2)c1
• InChI: InChI=1S/C28H32BrF2N5O6/c1-2-42-24(40)11-22(15-5-17(9-18(29)6-15)28(3-4-28)26(30)31)36-23(39)14-32-25(41)16-7-19(10-20(37)8-16)35-27-33-12-21(38)13-34-27/h5-10,21-22,26,37-38H,2-4,11-14H2,1H3,(H,32,41)(H,36,39)(H2,33,34,35)/t22-/m0/s1
• InChIKey: ZQGZVGJJOXDRTD-QFIPXVFZSA-N
• XLogP: 2.72
• TPSA: 161.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.49
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 86709971) is ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]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(C2(C(F)F)CC2)c1.

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

The InChIKey is ZQGZVGJJOXDRTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32BrF2N5O6/c1-2-42-24(40)11-22(15-5-17(9-18(29)6-15)28(3-4-28)26(30)31)36-23(39)14-32-25(41)16-7-19(10-20(37)8-16)35-27-33-12-21(38)13-34-27/h5-10,21-22,26,37-38H,2-4,11-14H2,1H3,(H,32,41)(H,36,39)(H2,33,34,35)/t22-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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-[1-(difluoromethyl)cyclopropyl]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 652.49 g/mol, XLogP of 2.72, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]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 86709971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).