(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid

C27H33F3N6O9S — CID 87408633

IUPAC(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C26H32N6O6.CHF3O3S/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18;2-1(3,4)8(5,6)7/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34);(H,5,6,7)/t19-;/m0./s1
InChIKeyULWQNGFLSFRJMX-FYZYNONXSA-N
MW674.66 g/mol
LogP2.01
Rot. Bonds9

About (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid

(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid (PubChem CID 87408633) has the molecular formula C27H33F3N6O9S and a molecular weight of 674.66 g/mol. Its IUPAC name is (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
PubChem CID87408633
Molecular FormulaC27H33F3N6O9S
Molecular Weight674.66 g/mol
Exact Mass674.20
IUPAC Name(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C26H32N6O6.CHF3O3S/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18;2-1(3,4)8(5,6)7/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34);(H,5,6,7)/t19-;/m0./s1
InChIKeyULWQNGFLSFRJMX-FYZYNONXSA-N
XLogP2.01
TPSA199.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.66
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67460314
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67459692
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
CID 67462975
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67462214
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid (CID 87408633) is (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid?
The InChIKey is ULWQNGFLSFRJMX-FYZYNONXSA-N. The full InChI is InChI=1S/C26H32N6O6.CHF3O3S/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18;2-1(3,4)8(5,6)7/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34);(H,5,6,7)/t19-;/m0./s1.
What are the key properties of (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid?
(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid has a molecular weight of 674.66 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87408633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).