(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid

C23H27N5O6 — CID 46233356

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N5O6/c1-2-34-23(33)28-14-12-27(13-15-28)22(32)18(8-9-19(29)30)26-21(31)20-24-11-10-17(25-20)16-6-4-3-5-7-16/h3-7,10-11,18H,2,8-9,12-15H2,1H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyXYNRGTGKHBEFCQ-SFHVURJKSA-N
MW469.50 g/mol
LogP1.41
Rot. Bonds8

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid (PubChem CID 46233356) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid
PubChem CID46233356
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N5O6/c1-2-34-23(33)28-14-12-27(13-15-28)22(32)18(8-9-19(29)30)26-21(31)20-24-11-10-17(25-20)16-6-4-3-5-7-16/h3-7,10-11,18H,2,8-9,12-15H2,1H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyXYNRGTGKHBEFCQ-SFHVURJKSA-N
XLogP1.41
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid (CID 46233356) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid?
The InChIKey is XYNRGTGKHBEFCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-2-34-23(33)28-14-12-27(13-15-28)22(32)18(8-9-19(29)30)26-21(31)20-24-11-10-17(25-20)16-6-4-3-5-7-16/h3-7,10-11,18H,2,8-9,12-15H2,1H3,(H,26,31)(H,29,30)/t18-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid has a molecular weight of 469.50 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 46233356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).