tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate

C33H45FN6O5 — CID 91182118

IUPACtert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate
SMILESCOc1ccc(CN(C2=NCCCN2)C2CCN(c3ccc(C(=O)NC[C@H](NC(C)=O)C(=O)OC(C)(C)C)cc3F)CC2)cc1
InChIInChI=1S/C33H45FN6O5/c1-22(41)38-28(31(43)45-33(2,3)4)20-37-30(42)24-9-12-29(27(34)19-24)39-17-13-25(14-18-39)40(32-35-15-6-16-36-32)21-23-7-10-26(44-5)11-8-23/h7-12,19,25,28H,6,13-18,20-21H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)/t28-/m0/s1
InChIKeyGUVMUJYSEIMUMV-NDEPHWFRSA-N
MW624.76 g/mol
LogP3.23
Rot. Bonds10

About tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate

tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 91182118) has the molecular formula C33H45FN6O5 and a molecular weight of 624.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate
PubChem CID91182118
Molecular FormulaC33H45FN6O5
Molecular Weight624.76 g/mol
Exact Mass624.34
IUPAC Nametert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate
SMILESCOc1ccc(CN(C2=NCCCN2)C2CCN(c3ccc(C(=O)NC[C@H](NC(C)=O)C(=O)OC(C)(C)C)cc3F)CC2)cc1
InChIInChI=1S/C33H45FN6O5/c1-22(41)38-28(31(43)45-33(2,3)4)20-37-30(42)24-9-12-29(27(34)19-24)39-17-13-25(14-18-39)40(32-35-15-6-16-36-32)21-23-7-10-26(44-5)11-8-23/h7-12,19,25,28H,6,13-18,20-21H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)/t28-/m0/s1
InChIKeyGUVMUJYSEIMUMV-NDEPHWFRSA-N
XLogP3.23
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate (CID 91182118) is tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate is COc1ccc(CN(C2=NCCCN2)C2CCN(c3ccc(C(=O)NC[C@H](NC(C)=O)C(=O)OC(C)(C)C)cc3F)CC2)cc1.
What is the InChIKey of tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate?
The InChIKey is GUVMUJYSEIMUMV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45FN6O5/c1-22(41)38-28(31(43)45-33(2,3)4)20-37-30(42)24-9-12-29(27(34)19-24)39-17-13-25(14-18-39)40(32-35-15-6-16-36-32)21-23-7-10-26(44-5)11-8-23/h7-12,19,25,28H,6,13-18,20-21H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate?
tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 624.76 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetamido-3-[[3-fluoro-4-[4-[(4-methoxyphenyl)methyl-(1,4,5,6-tetrahydropyrimidin-2-yl)amino]piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 91182118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).